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Chemical ID: 3868882
Chemical ID:
3868882
Name [?]:
ethyl 2-[2-[[5-(3-hydroxy-2-naphthyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino-4-methyl-thiazole-5-carboxylate
SMILES [?]:
CCOC(=O)c1c(nc(s1)NC(=O)CSc2nnc(n2C)c3cc4ccccc4cc3O)C
InChi [?]:
InChI=1/C22H21N5O4S2/c1-4-31-20(30)18-12(2)23-21(33-18)24-17(29)11-32-22-26-25-19(27(22)3)15-9-13-7-5-6-8-14(13)10-16(15)28/h5-10,28H,4,11H2,1-3H3,(H,23,24,29)
InChi Info:
AuxInfo=1/1/N:1,33,21,2,26,27,25,28,23,30,14,7,24,29,22,31,12,6,19,4,9,16,8,11,18,17,20,32,13,5,3,15,10/rA:33nCCOCOCCNCSNCOCSCNNCNCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s19;s22;d23;s24;d25;s26;d27;s24s28;d29;d22s30;s31;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N5O4S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9578 |
Area: | 723.513 |
Solvation: | -5.13003 |
Coulombic: | -73.5465 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 483.565 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.46 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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