prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate

C7H4ClNO2S — CID 131114177

IUPACprop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate
SMILESC#CCOC(=O)c1nc(Cl)cs1
InChIInChI=1S/C7H4ClNO2S/c1-2-3-11-7(10)6-9-5(8)4-12-6/h1,4H,3H2
InChIKeyPKYSVADYLMJXAM-UHFFFAOYSA-N
MW201.63 g/mol
LogP1.59
Rot. Bonds2

About prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate

prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate (PubChem CID 131114177) has the molecular formula C7H4ClNO2S and a molecular weight of 201.63 g/mol. Its IUPAC name is prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate
PubChem CID131114177
Molecular FormulaC7H4ClNO2S
Molecular Weight201.63 g/mol
Exact Mass200.97
IUPAC Nameprop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate
SMILESC#CCOC(=O)c1nc(Cl)cs1
InChIInChI=1S/C7H4ClNO2S/c1-2-3-11-7(10)6-9-5(8)4-12-6/h1,4H,3H2
InChIKeyPKYSVADYLMJXAM-UHFFFAOYSA-N
XLogP1.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate?
The IUPAC name of prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate (CID 131114177) is prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate?
The canonical SMILES for prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate is C#CCOC(=O)c1nc(Cl)cs1.
What is the InChIKey of prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate?
The InChIKey is PKYSVADYLMJXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO2S/c1-2-3-11-7(10)6-9-5(8)4-12-6/h1,4H,3H2.
What are the key properties of prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate?
prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate has a molecular weight of 201.63 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-chloro-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 131114177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).