Chemical ID: 3869296

COc1ccc(cc1)c2nnc(s2)NC(=O)c3ccccc3C(=O)O
Chemical ID:
3869296
Name [?]:
2-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
SMILES [?]:
COc1ccc(cc1)c2nnc(s2)NC(=O)c3ccccc3C(=O)O
InChi [?]:
InChI=1/C17H13N3O4S/c1-24-11-8-6-10(7-9-11)15-19-20-17(25-15)18-14(21)12-4-2-3-5-13(12)16(22)23/h2-9H,1H3,(H,22,23)(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,21,5,7,4,8,6,3,17,22,15,9,23,12,14,10,11,16,24,25,2,13/E:(6,7)(8,9)(22,23)/rA:25nCOCCCCCCCNNCSNCOCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13N3O4S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.36763
Area:551.645
Solvation:-5.4235
Coulombic:-60.0235
Bond Count [?]
All:27
Single:17
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:355.369
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.71
LogP (Chemaxon):2.58

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Descriptor Annotations

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