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Chemical ID: 7143221
Chemical ID:
7143221
Name [?]:
methyl 4-[[2-(4-acetamidophenyl)amino-4-oxo-thiazol-5-ylidene]methyl]benzoate
SMILES [?]:
CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C20H17N3O4S/c1-12(24)21-15-7-9-16(10-8-15)22-20-23-18(25)17(28-20)11-13-3-5-14(6-4-13)19(26)27-2/h3-11H,1-2H3,(H,21,24)(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,27,19,23,20,22,6,10,7,9,17,2,18,21,5,8,16,14,24,12,4,11,13,3,15,25,26,28/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCONCCCCCCNCNCOCCCCCCCCCOOCS/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O4S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.5174 |
Area: | 625.161 |
Solvation: | -4.11159 |
Coulombic: | -67.7448 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.12 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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