Chemical ID: 6611439

CN1C(=O)C(=Cc2ccc(cc2)[N+](=O)[O-])SC1=Nc3ccc(cc3)C(=O)O
Chemical ID:
6611439
Name [?]:
4-[3-methyl-5-[(4-nitrophenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)[N+](=O)[O-])SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C18H13N3O5S/c1-20-16(22)15(10-11-2-8-14(9-3-11)21(25)26)27-18(20)19-13-6-4-12(5-7-13)17(23)24/h2-10H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,8,12,21,23,20,24,9,11,6,7,22,19,10,5,3,25,17,18,2,13,4,26,27,14,15,16/E:(2,3)(4,5)(6,7)(8,9)(23,24)(25,26)/CRV:21.5/rA:27nCNCOCCCCCCCCN+OO-SCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s5;s2s16;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13N3O5S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:6.24234
Area:572.072
Solvation:-8.05947
Coulombic:-64.1748
Bond Count [?]
All:29
Single:18
Double:11
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:383.379
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.62
LogP (Chemaxon):3.92

Name Annotations

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Descriptor Annotations

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