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Chemical ID: 4410589
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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