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Chemical ID: 5818094
Chemical ID:
5818094
Name [?]:
4-[5-[(3-hydroxy-4-methoxy-phenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(c(c2)O)OC)SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C19H16N2O5S/c1-21-17(23)16(10-11-3-8-15(26-2)14(22)9-11)27-19(21)20-13-6-4-12(5-7-13)18(24)25/h3-10,22H,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,15,8,21,23,20,24,9,12,6,7,22,19,11,10,5,3,25,17,18,2,13,4,26,27,14,16/E:(4,5)(6,7)(24,25)/rA:27nCNCOCCCCCCCCOOCSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;s10;s14;s5;s2s16;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00737 |
Area: | 574.16 |
Solvation: | -5.34662 |
Coulombic: | -74.7989 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.407 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.36 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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