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Chemical ID: 7143378
Chemical ID:
7143378
Name [?]:
3-[5-(benzo[1,3]dioxol-5-ylmethylene)-4-oxo-thiazol-2-yl]amino-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)C(=O)O
InChi [?]:
InChI=1/C19H14N2O5S/c1-10-2-4-12(18(23)24)8-13(10)20-19-21-17(22)16(27-19)7-11-3-5-14-15(6-11)26-9-25-14/h2-8H,9H2,1H3,(H,23,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,16,4,17,20,14,6,22,2,15,5,7,18,19,13,11,25,9,8,10,12,26,27,23,21,24/E:(23,24)/rA:27nCCCCCCCNCNCOCCCCCCCCOCOSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s9s13;s5;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14N2O5S |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.78351 |
Area: | 569.066 |
Solvation: | -4.44314 |
Coulombic: | -72.2789 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.391 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.95 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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