Chemical ID: 6342634

c1cc(ccc1c2csc(n2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)[N+](=O)[O-]
Chemical ID:
6342634
Name [?]:
4-chloro-3-nitro-N-[4-(4-nitrophenyl)thiazol-2-yl]-benzamide
SMILES [?]:
c1cc(ccc1c2csc(n2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H9ClN4O5S/c17-12-6-3-10(7-14(12)21(25)26)15(22)19-16-18-13(8-27-16)9-1-4-11(5-2-9)20(23)24/h1-8H,(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,5,16,2,4,17,20,8,6,15,3,18,7,19,13,10,24,11,12,25,21,14,26,27,22,23,9/E:(1,2)(4,5)(23,24)(25,26)/CRV:20.5,21.5/rA:27nCCCCCCCCSCNNCOCCCCCCN+OO-ClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s18;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H9ClN4O5S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:0.636057
Area:602.448
Solvation:-14.4251
Coulombic:-48.4021
Bond Count [?]
All:29
Single:18
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:404.785
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.99
LogP (Chemaxon):4.87

Name Annotations

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Descriptor Annotations

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