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Chemical ID: 7970174
Chemical ID:
7970174
Name [?]:
4-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylmethyl]thiazole-5-carboxylic acid
SMILES [?]:
Cc1c(sc(n1)CC(=O)NCc2cc(c(c(c2)OC)OC)OC)C(=O)O
InChi [?]:
InChI=1/C17H20N2O6S/c1-9-16(17(21)22)26-14(19-9)7-13(20)18-8-10-5-11(23-2)15(25-4)12(6-10)24-3/h5-6H,7-8H2,1-4H3,(H,18,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,19,23,21,17,13,7,11,2,12,16,14,8,5,15,3,24,10,6,9,25,26,18,22,20,4/E:(2,3)(5,6)(11,12)(21,22)(23,24)/rA:26nCCCSCNCCONCCCCCCCOCOCOCCOO/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s14;s22;s3;d24;s24;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0058,-.7156,-1.1896;.0324,-2.3909,-.5674;.0357,-2.0034,1.1252;.0224,-.6868,1.1176;.0549,-2.939,2.3065;-1.3594,-3.2711,2.7072;-2.2911,-2.795,2.094;-1.5888,-4.0973,3.747;-2.9637,-4.4202,4.1366;-2.9445,-5.3558,5.3178;-2.9203,-6.7228,5.114;-2.9031,-7.5871,6.1982;-2.9098,-7.0772,7.4911;-2.9337,-5.7022,7.6917;-2.9455,-4.8446,6.6021;-2.9403,-5.1983,8.9549;-2.9656,-3.7749,8.8317;-2.8934,-7.9221,8.5579;-1.5206,-8.1549,8.8793;-2.8802,-8.9318,5.9967;-2.8795,-9.1376,4.5826;-.0085,-.2294,-2.5714;-.0267,.9658,-2.7953;-.0015,-1.1072,-3.5954;
Chemical Details
Atom Count
Formula: | C17H20N2O6S |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.06301 |
Area: | 604.715 |
Solvation: | -8.05487 |
Coulombic: | -72.5923 |
Bond Count [?]
All: | 47 |
Single: | 40 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 380.417 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.25 |
LogP (Chemaxon): | 0.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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