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Chemical ID: 6464777
Chemical ID:
6464777
Name [?]:
methyl 4-(5-cinnamylidene-3-methyl-4-oxo-thiazolidin-2-ylidene)aminobenzoate
SMILES [?]:
CN1C(=O)C(=CC=Cc2ccccc2)SC1=Nc3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C21H18N2O3S/c1-23-19(24)18(10-6-9-15-7-4-3-5-8-15)27-21(23)22-17-13-11-16(12-14-17)20(25)26-2/h3-14H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,12,11,13,7,10,14,8,6,20,22,19,23,9,21,18,5,3,24,16,17,2,4,25,26,15/E:(4,5)(7,8)(11,12)(13,14)/rA:27nCNCOCCCCCCCCCCSCNCCCCCCCOOC/rB:s1;s2;d3;s3;w5;s6;w7;s8;s9;d10;s11;d12;d9s13;s5;s2s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1634 |
Area: | 598.563 |
Solvation: | -2.80066 |
Coulombic: | -46.7403 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 3 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.65 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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