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

C13H9ClN2O2S2 — CID 102663412

IUPAC2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESN#Cc1ccc(CSc2nc(CC(=O)O)cs2)c(Cl)c1
InChIInChI=1S/C13H9ClN2O2S2/c14-11-3-8(5-15)1-2-9(11)6-19-13-16-10(7-20-13)4-12(17)18/h1-3,7H,4,6H2,(H,17,18)
InChIKeyJAFUKSMCLQJGCC-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.59
Rot. Bonds5

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

2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 102663412) has the molecular formula C13H9ClN2O2S2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID102663412
Molecular FormulaC13H9ClN2O2S2
Molecular Weight324.81 g/mol
Exact Mass323.98
IUPAC Name2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESN#Cc1ccc(CSc2nc(CC(=O)O)cs2)c(Cl)c1
InChIInChI=1S/C13H9ClN2O2S2/c14-11-3-8(5-15)1-2-9(11)6-19-13-16-10(7-20-13)4-12(17)18/h1-3,7H,4,6H2,(H,17,18)
InChIKeyJAFUKSMCLQJGCC-UHFFFAOYSA-N
XLogP3.59
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 79240903
2-[2-[(4-cyano-6-methyl-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 114768274
2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 16900183
5-[[4-(carboxymethyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 62033663
2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 16900185
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 83171581
2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 64589357
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708887
2-[2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 16900220
2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 104796019

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 102663412) is 2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is N#Cc1ccc(CSc2nc(CC(=O)O)cs2)c(Cl)c1.
What is the InChIKey of 2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JAFUKSMCLQJGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S2/c14-11-3-8(5-15)1-2-9(11)6-19-13-16-10(7-20-13)4-12(17)18/h1-3,7H,4,6H2,(H,17,18).
What are the key properties of 2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 324.81 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 102663412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).