(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one

C19H19F2NO3S2 — CID 58328492

IUPAC(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one
SMILESCS(=O)(=O)c1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)Cc2nccs2)cc1
InChIInChI=1S/C19H19F2NO3S2/c1-27(24,25)14-4-2-13(3-5-14)15(8-12-9-16(20)17(21)10-12)18(23)11-19-22-6-7-26-19/h2-8,12,16-17H,9-11H2,1H3/b15-8+/t12?,16-,17+
InChIKeyZOKLJYWQPIQCTM-QTIWUYITSA-N
MW411.50 g/mol
LogP3.83
Rot. Bonds6

About (E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one

(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one (PubChem CID 58328492) has the molecular formula C19H19F2NO3S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is (E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one
PubChem CID58328492
Molecular FormulaC19H19F2NO3S2
Molecular Weight411.50 g/mol
Exact Mass411.08
IUPAC Name(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one
SMILESCS(=O)(=O)c1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)Cc2nccs2)cc1
InChIInChI=1S/C19H19F2NO3S2/c1-27(24,25)14-4-2-13(3-5-14)15(8-12-9-16(20)17(21)10-12)18(23)11-19-22-6-7-26-19/h2-8,12,16-17H,9-11H2,1H3/b15-8+/t12?,16-,17+
InChIKeyZOKLJYWQPIQCTM-QTIWUYITSA-N
XLogP3.83
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 123572673
(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87189164
3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid
CID 123265292
(E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87324939
ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate
CID 67249712
(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 21094115
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoic acid
CID 123149041
(E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 67250666
(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87325203
(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide
CID 67251225
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide
CID 123677770
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
CID 123514560

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one (CID 58328492) is (E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one is CS(=O)(=O)c1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)Cc2nccs2)cc1.
What is the InChIKey of (E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one?
The InChIKey is ZOKLJYWQPIQCTM-QTIWUYITSA-N. The full InChI is InChI=1S/C19H19F2NO3S2/c1-27(24,25)14-4-2-13(3-5-14)15(8-12-9-16(20)17(21)10-12)18(23)11-19-22-6-7-26-19/h2-8,12,16-17H,9-11H2,1H3/b15-8+/t12?,16-,17+.
What are the key properties of (E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one?
(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one has a molecular weight of 411.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one is sourced from PubChem (CID 58328492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).