2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid

C12H8N2O3S — CID 16768078

IUPAC2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
SMILESN#Cc1ccc(-c2csc(=O)n2CC(=O)O)cc1
InChIInChI=1S/C12H8N2O3S/c13-5-8-1-3-9(4-2-8)10-7-18-12(17)14(10)6-11(15)16/h1-4,7H,6H2,(H,15,16)
InChIKeyHEXCROVBSAQLLJ-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.53
Rot. Bonds3

About 2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid

2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid (PubChem CID 16768078) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
PubChem CID16768078
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
SMILESN#Cc1ccc(-c2csc(=O)n2CC(=O)O)cc1
InChIInChI=1S/C12H8N2O3S/c13-5-8-1-3-9(4-2-8)10-7-18-12(17)14(10)6-11(15)16/h1-4,7H,6H2,(H,15,16)
InChIKeyHEXCROVBSAQLLJ-UHFFFAOYSA-N
XLogP1.53
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-fluorophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768197
2-(4-naphthalen-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid
CID 43243749
2-[4-(3-methoxyphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768004
2-[4-(2-bromophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 43286853
N-[3-[4-(4-cyanophenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]acetamide
CID 146088039
3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one
CID 82027928
3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286917
2-(6-cyano-2-oxoquinolin-1-yl)acetic acid
CID 68786009
3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one
CID 82027926
2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 54409679
4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286966
2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 95915014

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid (CID 16768078) is 2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid is N#Cc1ccc(-c2csc(=O)n2CC(=O)O)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid?
The InChIKey is HEXCROVBSAQLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c13-5-8-1-3-9(4-2-8)10-7-18-12(17)14(10)6-11(15)16/h1-4,7H,6H2,(H,15,16).
What are the key properties of 2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid?
2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid has a molecular weight of 260.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 16768078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).