3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid

C6H6ClNO3S — CID 130614894

IUPAC3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)c1cnc(Cl)s1
InChIInChI=1S/C6H6ClNO3S/c7-6-8-2-4(12-6)3(9)1-5(10)11/h2-3,9H,1H2,(H,10,11)
InChIKeyJDHSSHGXWHLOKD-UHFFFAOYSA-N
MW207.64 g/mol
LogP1.30
Rot. Bonds3

About 3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid

3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid (PubChem CID 130614894) has the molecular formula C6H6ClNO3S and a molecular weight of 207.64 g/mol. Its IUPAC name is 3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid
PubChem CID130614894
Molecular FormulaC6H6ClNO3S
Molecular Weight207.64 g/mol
Exact Mass206.98
IUPAC Name3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)c1cnc(Cl)s1
InChIInChI=1S/C6H6ClNO3S/c7-6-8-2-4(12-6)3(9)1-5(10)11/h2-3,9H,1H2,(H,10,11)
InChIKeyJDHSSHGXWHLOKD-UHFFFAOYSA-N
XLogP1.30
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.64
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid?
The IUPAC name of 3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid (CID 130614894) is 3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid is O=C(O)CC(O)c1cnc(Cl)s1.
What is the InChIKey of 3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid?
The InChIKey is JDHSSHGXWHLOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3S/c7-6-8-2-4(12-6)3(9)1-5(10)11/h2-3,9H,1H2,(H,10,11).
What are the key properties of 3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid?
3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid has a molecular weight of 207.64 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-1,3-thiazol-5-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 130614894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).