Chemical ID: 5650006

COc1ccc(cc1OC)c2csc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-]
Chemical ID:
5650006
Name [?]:
N-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-3-nitro-benzamide
SMILES [?]:
COc1ccc(cc1OC)c2csc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H15N3O5S/c1-25-15-7-6-11(9-16(15)26-2)14-10-27-18(19-14)20-17(22)12-4-3-5-13(8-12)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,10,21,20,22,5,4,24,7,12,6,19,23,11,3,8,17,14,15,16,25,18,26,27,2,9,13/E:(23,24)/CRV:21.5/rA:27nCOCCCCCCOCCCSCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15N3O5S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:3.23915
Area:602.104
Solvation:-11.8134
Coulombic:-51.5679
Bond Count [?]
All:29
Single:19
Double:10
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:385.395
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.16
LogP (Chemaxon):3.89

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue