Chemical ID: 6144499

c1cc(cc(c1)N2C(=O)C(=CC(=Cc3ccc(cc3)[N+](=O)[O-])Cl)SC2=S)C(=O)O
Chemical ID:
6144499
Name [?]:
3-[5-[2-chloro-3-(4-nitrophenyl)-prop-2-enylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=CC(=Cc3ccc(cc3)[N+](=O)[O-])Cl)SC2=S)C(=O)O
InChi [?]:
InChI=1/C19H11ClN2O5S2/c20-13(8-11-4-6-14(7-5-11)22(26)27)10-16-17(23)21(19(28)29-16)15-3-1-2-12(9-15)18(24)25/h1-10H,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,19,16,18,13,4,11,14,3,12,17,5,10,8,27,25,23,7,20,9,28,29,21,22,26,24/E:(4,5)(6,7)(24,25)(26,27)/CRV:22.5/rA:29nCCCCCCNCOCCCCCCCCCCN+OO-ClSCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s12;s10;s7s24;d25;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H11ClN2O5S2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:7.0689
Area:639.855
Solvation:-8.92749
Coulombic:-57.7272
Bond Count [?]
All:31
Single:19
Double:12
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:446.886
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.59
LogP (Chemaxon):4.82

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Descriptor Annotations

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