ChemDB: Chemical Search
Download
Chemical ID: 6473535
Chemical ID:
6473535
Name [?]:
3-[5-(1-naphthylmethylene)-4-oxo-thiazol-2-yl]aminobenzoic acid
SMILES [?]:
c1ccc2c(c1)cccc2C=C3C(=O)N=C(S3)Nc4cccc(c4)C(=O)O
InChi [?]:
InChI=1/C21H14N2O3S/c24-19-18(12-14-7-3-6-13-5-1-2-10-17(13)14)27-21(23-19)22-16-9-4-8-15(11-16)20(25)26/h1-12H,(H,25,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,8,21,6,7,9,22,20,3,24,11,5,10,23,19,4,12,13,25,16,18,15,14,26,27,17/E:(25,26)/rA:27nCCCCCCCCCCCCCONCSNCCCCCCCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3805 |
Area: | 574.529 |
Solvation: | -2.98272 |
Coulombic: | -58.3869 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.414 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.72 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|