4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide

C8H9ClN2OS — CID 130669827

IUPAC4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide
SMILESC=C(C)CNC(=O)c1nc(Cl)cs1
InChIInChI=1S/C8H9ClN2OS/c1-5(2)3-10-7(12)8-11-6(9)4-13-8/h4H,1,3H2,2H3,(H,10,12)
InChIKeySWZZBVPZZBETDJ-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.10
Rot. Bonds3

About 4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide

4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide (PubChem CID 130669827) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide
PubChem CID130669827
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide
SMILESC=C(C)CNC(=O)c1nc(Cl)cs1
InChIInChI=1S/C8H9ClN2OS/c1-5(2)3-10-7(12)8-11-6(9)4-13-8/h4H,1,3H2,2H3,(H,10,12)
InChIKeySWZZBVPZZBETDJ-UHFFFAOYSA-N
XLogP2.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide (CID 130669827) is 4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide is C=C(C)CNC(=O)c1nc(Cl)cs1.
What is the InChIKey of 4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide?
The InChIKey is SWZZBVPZZBETDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-5(2)3-10-7(12)8-11-6(9)4-13-8/h4H,1,3H2,2H3,(H,10,12).
What are the key properties of 4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide?
4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide has a molecular weight of 216.69 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylprop-2-enyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130669827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).