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

C6H6ClNO2S2 — CID 83152873

IUPAC3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(Cl)cs1
InChIInChI=1S/C6H6ClNO2S2/c7-4-3-12-6(8-4)11-2-1-5(9)10/h3H,1-2H2,(H,9,10)
InChIKeyKZATZZHRWMDVCE-UHFFFAOYSA-N
MW223.71 g/mol
LogP2.36
Rot. Bonds4

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

3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 83152873) has the molecular formula C6H6ClNO2S2 and a molecular weight of 223.71 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
PubChem CID83152873
Molecular FormulaC6H6ClNO2S2
Molecular Weight223.71 g/mol
Exact Mass222.95
IUPAC Name3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(Cl)cs1
InChIInChI=1S/C6H6ClNO2S2/c7-4-3-12-6(8-4)11-2-1-5(9)10/h3H,1-2H2,(H,9,10)
InChIKeyKZATZZHRWMDVCE-UHFFFAOYSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid (CID 83152873) is 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid is O=C(O)CCSc1nc(Cl)cs1.
What is the InChIKey of 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is KZATZZHRWMDVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S2/c7-4-3-12-6(8-4)11-2-1-5(9)10/h3H,1-2H2,(H,9,10).
What are the key properties of 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 223.71 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 83152873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).