(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide

C14H16ClNO3S — CID 110298713

IUPAC(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO3S/c1-10(8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-20(18,19)9-13/h2-5,8,13H,6-7,9H2,1H3,(H,16,17)/b10-8+
InChIKeyYZIUQDLBYPXQBT-CSKARUKUSA-N
MW313.81 g/mol
LogP2.05
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide

(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide (PubChem CID 110298713) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
PubChem CID110298713
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO3S/c1-10(8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-20(18,19)9-13/h2-5,8,13H,6-7,9H2,1H3,(H,16,17)/b10-8+
InChIKeyYZIUQDLBYPXQBT-CSKARUKUSA-N
XLogP2.05
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 108908483
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
CID 42473109
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2274200
N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2891941
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide (CID 110298713) is (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide is C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide?
The InChIKey is YZIUQDLBYPXQBT-CSKARUKUSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-10(8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-20(18,19)9-13/h2-5,8,13H,6-7,9H2,1H3,(H,16,17)/b10-8+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide has a molecular weight of 313.81 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 110298713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).