Chemical ID: 4410589

c1cc(cc(c1)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)C(=O)O
Chemical ID:
4410589
Name [?]:
3-[5-(benzo[1,3]dioxol-5-ylmethylene)-4-oxo-thiazol-2-yl]aminobenzoic acid
SMILES [?]:
c1cc(cc(c1)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)C(=O)O
InChi [?]:
InChI=1/C18H12N2O5S/c21-16-15(7-10-4-5-13-14(6-10)25-9-24-13)26-18(20-16)19-12-3-1-2-11(8-12)17(22)23/h1-8H,9H2,(H,22,23)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,16,19,13,4,21,14,3,5,17,18,12,10,24,8,7,9,11,25,26,22,20,23/E:(22,23)/rA:26nCCCCCCNCNCOCCCCCCCCOCOSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s8s12;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H12N2O5S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.36241
Area:549.71
Solvation:-4.38034
Coulombic:-72.4016
Bond Count [?]
All:29
Single:19
Double:10
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:368.364
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.73
LogP (Chemaxon):3.4

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Descriptor Annotations

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