2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile

C12H8ClN3O2S2 — CID 3780836

IUPAC2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile
SMILESN#CC(=CNc1nccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3O2S2/c13-9-1-3-10(4-2-9)20(17,18)11(7-14)8-16-12-15-5-6-19-12/h1-6,8H,(H,15,16)
InChIKeyCQXUWSOSZBBOIF-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.05
Rot. Bonds4

About 2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile (PubChem CID 3780836) has the molecular formula C12H8ClN3O2S2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile
PubChem CID3780836
Molecular FormulaC12H8ClN3O2S2
Molecular Weight325.80 g/mol
Exact Mass324.97
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile
SMILESN#CC(=CNc1nccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3O2S2/c13-9-1-3-10(4-2-9)20(17,18)11(7-14)8-16-12-15-5-6-19-12/h1-6,8H,(H,15,16)
InChIKeyCQXUWSOSZBBOIF-UHFFFAOYSA-N
XLogP3.05
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile (CID 3780836) is 2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile is N#CC(=CNc1nccs1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile?
The InChIKey is CQXUWSOSZBBOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S2/c13-9-1-3-10(4-2-9)20(17,18)11(7-14)8-16-12-15-5-6-19-12/h1-6,8H,(H,15,16).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile has a molecular weight of 325.80 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 3780836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).