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Chemical ID: 4343185
Chemical ID:
4343185
Name [?]:
N-[5-[(2-chlorophenyl)methyl]thiazol-2-yl]-3,4,5-trimethoxy-benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Nc2ncc(s2)Cc3ccccc3Cl
InChi [?]:
InChI=1/C20H19ClN2O4S/c1-25-16-9-13(10-17(26-2)18(16)27-3)19(24)23-20-22-11-14(28-20)8-12-6-4-5-7-15(12)21/h4-7,9-11H,8H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,12,10,24,25,23,26,21,4,6,18,22,5,19,27,3,7,8,13,16,28,17,15,14,2,11,9,20/E:(1,2)(9,10)(16,17)(25,26)/rA:28nCOCCCCCCOCOCCONCNCCSCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.31181 |
Area: | 626.895 |
Solvation: | -7.36057 |
Coulombic: | -48.1715 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 418.895 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.91 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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