2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid

C7H8ClNO2S2 — CID 83152514

IUPAC2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(Cl)cs1)C(=O)O
InChIInChI=1S/C7H8ClNO2S2/c1-7(2,5(10)11)13-6-9-4(8)3-12-6/h3H,1-2H3,(H,10,11)
InChIKeyXODBLGAMIXTENB-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.75
Rot. Bonds3

About 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid

2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 83152514) has the molecular formula C7H8ClNO2S2 and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID83152514
Molecular FormulaC7H8ClNO2S2
Molecular Weight237.73 g/mol
Exact Mass236.97
IUPAC Name2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(Cl)cs1)C(=O)O
InChIInChI=1S/C7H8ClNO2S2/c1-7(2,5(10)11)13-6-9-4(8)3-12-6/h3H,1-2H3,(H,10,11)
InChIKeyXODBLGAMIXTENB-UHFFFAOYSA-N
XLogP2.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid (CID 83152514) is 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(Cl)cs1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is XODBLGAMIXTENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2S2/c1-7(2,5(10)11)13-6-9-4(8)3-12-6/h3H,1-2H3,(H,10,11).
What are the key properties of 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 237.73 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 83152514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).