ChemDB: Chemical Search
Download
Chemical ID: 5536306
Chemical ID:
5536306
Name [?]:
4-[4-[2-(4-chlorophenyl)aminothiazol-4-yl]phenyl]amino-4-oxo-butanoic acid
SMILES [?]:
c1cc(ccc1c2csc(n2)Nc3ccc(cc3)Cl)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C19H16ClN3O3S/c20-13-3-7-15(8-4-13)22-19-23-16(11-27-19)12-1-5-14(6-2-12)21-17(24)9-10-18(25)26/h1-8,11H,9-10H2,(H,21,24)(H,22,23)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,5,15,17,2,4,14,18,23,24,8,6,16,3,13,7,21,25,10,19,20,12,11,22,26,27,9/E:(1,2)(3,4)(5,6)(7,8)(25,26)/rA:27nCCCCCCCCSCNNCCCCCCClNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s3;s20;d21;s21;s23;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClN3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0286 |
Area: | 631.291 |
Solvation: | -3.7537 |
Coulombic: | -63.5826 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.867 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.32 |
LogP (Chemaxon): | 4.15 |
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 |
---|