Chemical ID: 5536306

c1cc(ccc1c2csc(n2)Nc3ccc(cc3)Cl)NC(=O)CCC(=O)O
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

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Descriptor Annotations

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