Chemical ID: 5642815

c1ccc(cc1)c2csc(=NC(=O)c3ccccc3[N+](=O)[O-])[nH]2
Chemical ID:
5642815
Name [?]:
2-nitro-N-(4-phenyl-3H-thiazol-2-ylidene)-benzamide
SMILES [?]:
c1ccc(cc1)c2csc(=NC(=O)c3ccccc3[N+](=O)[O-])[nH]2
InChi [?]:
InChI=1/C16H11N3O3S/c20-15(12-8-4-5-9-14(12)19(21)22)18-16-17-13(10-23-16)11-6-2-1-3-7-11/h1-10H,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,17,3,5,15,18,8,4,14,7,19,12,10,23,11,20,13,21,22,9/E:(2,3)(6,7)(21,22)/CRV:19.5/rA:23nCCCCCCCCSCNCOCCCCCCN+OO-N/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d20;s20;s7s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11N3O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:4.04876
Area:506.137
Solvation:-8.60465
Coulombic:-38.8625
Bond Count [?]
All:25
Single:15
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:325.343
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.24
LogP (Chemaxon):4.01

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Descriptor Annotations

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