4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide

C7H5ClN2OS — CID 130725413

IUPAC4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide
SMILESC#CCNC(=O)c1nc(Cl)cs1
InChIInChI=1S/C7H5ClN2OS/c1-2-3-9-6(11)7-10-5(8)4-12-7/h1,4H,3H2,(H,9,11)
InChIKeyNAKZYNPHXVTFMU-UHFFFAOYSA-N
MW200.65 g/mol
LogP1.16
Rot. Bonds2

About 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide

4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide (PubChem CID 130725413) has the molecular formula C7H5ClN2OS and a molecular weight of 200.65 g/mol. Its IUPAC name is 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide
PubChem CID130725413
Molecular FormulaC7H5ClN2OS
Molecular Weight200.65 g/mol
Exact Mass199.98
IUPAC Name4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide
SMILESC#CCNC(=O)c1nc(Cl)cs1
InChIInChI=1S/C7H5ClN2OS/c1-2-3-9-6(11)7-10-5(8)4-12-7/h1,4H,3H2,(H,9,11)
InChIKeyNAKZYNPHXVTFMU-UHFFFAOYSA-N
XLogP1.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.65
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide (CID 130725413) is 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide is C#CCNC(=O)c1nc(Cl)cs1.
What is the InChIKey of 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide?
The InChIKey is NAKZYNPHXVTFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2OS/c1-2-3-9-6(11)7-10-5(8)4-12-7/h1,4H,3H2,(H,9,11).
What are the key properties of 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide?
4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide has a molecular weight of 200.65 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-prop-2-ynyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130725413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).