Chemical ID: 7458995

COc1ccc(cc1OC)c2n[nH]c(=NC(=O)c3cccc(c3)N(=O)=O)s2
Chemical ID:
7458995
Name [?]:
N-[5-(3,4-dimethoxyphenyl)-3H-1,3,4-thiadiazol-2-ylidene]-3-nitro-benzamide
SMILES [?]:
COc1ccc(cc1OC)c2n[nH]c(=NC(=O)c3cccc(c3)N(=O)=O)s2
InChi [?]:
InChI=1/C17H14N4O5S/c1-25-13-7-6-11(9-14(13)26-2)16-19-20-17(27-16)18-15(22)10-4-3-5-12(8-10)21(23)24/h3-9H,1-2H3,(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,10,20,19,21,5,4,23,7,18,6,22,3,8,16,11,14,15,12,13,24,17,25,26,2,9,27/E:(23,24)/CRV:21.5/rA:27nCOCCCCCCOCCNNCNCOCCCCCCNOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;d24;s11s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14N4O5S
All Atoms:41
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:4.17534
Area:604.846
Solvation:-10.9458
Coulombic:-52.9349
Bond Count [?]
All:29
Single:18
Double:11
Rotors:6
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:386.383
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.47
LogP (Chemaxon):3.66

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Descriptor Annotations

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