3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide

C17H13ClN2O3S3 — CID 154241655

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc(C(C(N)=O)=C(c2cccs2)c2ncc(Cl)s2)cc1
InChIInChI=1S/C17H13ClN2O3S3/c1-26(22,23)11-6-4-10(5-7-11)14(16(19)21)15(12-3-2-8-24-12)17-20-9-13(18)25-17/h2-9H,1H3,(H2,19,21)
InChIKeyGUXJFQDIKOUTPO-UHFFFAOYSA-N
MW424.96 g/mol
LogP3.71
Rot. Bonds5

About 3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide

3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 154241655) has the molecular formula C17H13ClN2O3S3 and a molecular weight of 424.96 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID154241655
Molecular FormulaC17H13ClN2O3S3
Molecular Weight424.96 g/mol
Exact Mass423.98
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc(C(C(N)=O)=C(c2cccs2)c2ncc(Cl)s2)cc1
InChIInChI=1S/C17H13ClN2O3S3/c1-26(22,23)11-6-4-10(5-7-11)14(16(19)21)15(12-3-2-8-24-12)17-20-9-13(18)25-17/h2-9H,1H3,(H2,19,21)
InChIKeyGUXJFQDIKOUTPO-UHFFFAOYSA-N
XLogP3.71
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide (CID 154241655) is 3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide is CS(=O)(=O)c1ccc(C(C(N)=O)=C(c2cccs2)c2ncc(Cl)s2)cc1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is GUXJFQDIKOUTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S3/c1-26(22,23)11-6-4-10(5-7-11)14(16(19)21)15(12-3-2-8-24-12)17-20-9-13(18)25-17/h2-9H,1H3,(H2,19,21).
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide?
3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 424.96 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 154241655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).