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

C6H6ClNO2S2 — CID 83152991

IUPAC2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(Cl)cs1)C(=O)O
InChIInChI=1S/C6H6ClNO2S2/c1-3(5(9)10)12-6-8-4(7)2-11-6/h2-3H,1H3,(H,9,10)
InChIKeyIKCSWRZSWIMWII-UHFFFAOYSA-N
MW223.71 g/mol
LogP2.36
Rot. Bonds3

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

2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 83152991) has the molecular formula C6H6ClNO2S2 and a molecular weight of 223.71 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
PubChem CID83152991
Molecular FormulaC6H6ClNO2S2
Molecular Weight223.71 g/mol
Exact Mass222.95
IUPAC Name2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(Cl)cs1)C(=O)O
InChIInChI=1S/C6H6ClNO2S2/c1-3(5(9)10)12-6-8-4(7)2-11-6/h2-3H,1H3,(H,9,10)
InChIKeyIKCSWRZSWIMWII-UHFFFAOYSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.71
LogP ≤ 52.36
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]propanoic acid?
The IUPAC name of 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid (CID 83152991) is 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid is CC(Sc1nc(Cl)cs1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is IKCSWRZSWIMWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S2/c1-3(5(9)10)12-6-8-4(7)2-11-6/h2-3H,1H3,(H,9,10).
What are the key properties of 2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 223.71 g/mol, XLogP of 2.36, 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]propanoic acid is sourced from PubChem (CID 83152991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).