Chemical ID: 5837301

CCN1C(=O)C(=Cc2cccc(c2)[N+](=O)[O-])SC1=Nc3ccc(cc3)C(=O)O
Chemical ID:
5837301
Name [?]:
4-[3-ethyl-5-[(3-nitrophenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CCN1C(=O)C(=Cc2cccc(c2)[N+](=O)[O-])SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C19H15N3O5S/c1-2-21-17(23)16(11-12-4-3-5-15(10-12)22(26)27)28-19(21)20-14-8-6-13(7-9-14)18(24)25/h3-11H,2H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,10,9,11,22,24,21,25,13,7,8,23,20,12,6,4,26,18,19,3,14,5,27,28,15,16,17/E:(6,7)(8,9)(24,25)(26,27)/CRV:22.5/rA:28nCCNCOCCCCCCCCN+OO-SCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s6;s3s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15N3O5S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:6.66639
Area:584.584
Solvation:-7.9482
Coulombic:-64.3687
Bond Count [?]
All:30
Single:19
Double:11
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:397.406
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.04
LogP (Chemaxon):4.28

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Descriptor Annotations

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