ChemDB: Chemical Search
Download
Chemical ID: 4410303
Chemical ID:
4410303
Name [?]:
3-[5-[[3-(carbamoylmethoxy)phenyl]methylene]-4-oxo-thiazol-2-yl]aminobenzoic acid
SMILES [?]:
c1cc(cc(c1)OCC(=O)N)C=C2C(=O)N=C(S2)Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C19H15N3O5S/c20-16(23)10-27-14-6-1-3-11(7-14)8-15-17(24)22-19(28-15)21-13-5-2-4-12(9-13)18(25)26/h1-9H,10H2,(H2,20,23)(H,25,26)(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,22,2,23,21,6,4,12,25,8,3,24,20,5,13,9,14,26,17,11,19,16,10,15,27,28,7,18/E:(25,26)/rA:28nCCCCCCOCCONCCCONCSNCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s3;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N3O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.54428 |
Area: | 616.438 |
Solvation: | -5.86665 |
Coulombic: | -88.2126 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.406 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 1.54 |
LogP (Chemaxon): | 2.14 |
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 |
---|