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

C13H13NO2S3 — CID 60708925

IUPAC2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCSc1ccc(CSc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C13H13NO2S3/c1-17-11-4-2-9(3-5-11)7-18-13-14-10(8-19-13)6-12(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyLPAKKLVYDHEJPP-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.78
Rot. Bonds6

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

2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 60708925) has the molecular formula C13H13NO2S3 and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID60708925
Molecular FormulaC13H13NO2S3
Molecular Weight311.45 g/mol
Exact Mass311.01
IUPAC Name2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCSc1ccc(CSc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C13H13NO2S3/c1-17-11-4-2-9(3-5-11)7-18-13-14-10(8-19-13)6-12(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyLPAKKLVYDHEJPP-UHFFFAOYSA-N
XLogP3.78
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 83171581
5-[[4-(carboxymethyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 62033663
2-[2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708766
2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432
2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 79240903
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16899798
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 16899801
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 104796019
N-butyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899799
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 98022615
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 60708925) is 2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is CSc1ccc(CSc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LPAKKLVYDHEJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S3/c1-17-11-4-2-9(3-5-11)7-18-13-14-10(8-19-13)6-12(15)16/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 311.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 60708925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).