2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid

C13H14N2O2S2 — CID 60890315

IUPAC2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCCc2ccccn2)sc1CC(=O)O
InChIInChI=1S/C13H14N2O2S2/c1-9-11(8-12(16)17)19-13(15-9)18-7-5-10-4-2-3-6-14-10/h2-4,6H,5,7-8H2,1H3,(H,16,17)
InChIKeySJFWMPMIRWFTKS-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 60890315) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID60890315
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCCc2ccccn2)sc1CC(=O)O
InChIInChI=1S/C13H14N2O2S2/c1-9-11(8-12(16)17)19-13(15-9)18-7-5-10-4-2-3-6-14-10/h2-4,6H,5,7-8H2,1H3,(H,16,17)
InChIKeySJFWMPMIRWFTKS-UHFFFAOYSA-N
XLogP2.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 19066126
2-[4-methyl-2-(pyridin-2-ylmethylamino)-1,3-thiazol-5-yl]acetic acid
CID 82091194
2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 102939372
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid
CID 104804187
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29269387
2-[2-(3-imidazol-1-ylpropylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 61494530
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
2-[2-(4-methoxyphenyl)sulfanylethyl]pyridine;oxalic acid
CID 2854786
2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid (CID 60890315) is 2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCCc2ccccn2)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is SJFWMPMIRWFTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-9-11(8-12(16)17)19-13(15-9)18-7-5-10-4-2-3-6-14-10/h2-4,6H,5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 294.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 60890315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).