5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid

C15H12ClN3O3S — CID 25261415

IUPAC5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
SMILESN#Cc1sc(NC(=O)CCCC(=O)O)nc1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O3S/c16-10-4-1-3-9(7-10)14-11(8-17)23-15(19-14)18-12(20)5-2-6-13(21)22/h1,3-4,7H,2,5-6H2,(H,21,22)(H,18,19,20)
InChIKeyKSUMRZYUGBWDKU-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.53
Rot. Bonds6

About 5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid

5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25261415) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
PubChem CID25261415
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Name5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
SMILESN#Cc1sc(NC(=O)CCCC(=O)O)nc1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O3S/c16-10-4-1-3-9(7-10)14-11(8-17)23-15(19-14)18-12(20)5-2-6-13(21)22/h1,3-4,7H,2,5-6H2,(H,21,22)(H,18,19,20)
InChIKeyKSUMRZYUGBWDKU-UHFFFAOYSA-N
XLogP3.53
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid (CID 25261415) is 5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid is N#Cc1sc(NC(=O)CCCC(=O)O)nc1-c1cccc(Cl)c1.
What is the InChIKey of 5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KSUMRZYUGBWDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c16-10-4-1-3-9(7-10)14-11(8-17)23-15(19-14)18-12(20)5-2-6-13(21)22/h1,3-4,7H,2,5-6H2,(H,21,22)(H,18,19,20).
What are the key properties of 5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid?
5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 349.80 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chlorophenyl)-5-cyano-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25261415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).