3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

C18H18ClNO4S — CID 3433782

IUPAC3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18ClNO4S/c19-15-6-3-14(4-7-15)5-8-18(21)20(12-17-2-1-10-24-17)16-9-11-25(22,23)13-16/h1-8,10,16H,9,11-13H2
InChIKeyZZLVALDLGVUMEP-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.16
Rot. Bonds5

About 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide

3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 3433782) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID3433782
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18ClNO4S/c19-15-6-3-14(4-7-15)5-8-18(21)20(12-17-2-1-10-24-17)16-9-11-25(22,23)13-16/h1-8,10,16H,9,11-13H2
InChIKeyZZLVALDLGVUMEP-UHFFFAOYSA-N
XLogP3.16
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 18880205
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 42886385
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 8019928
2,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 35122106
(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 6586815
(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 40944831
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 7546676

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 3433782) is 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is ZZLVALDLGVUMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c19-15-6-3-14(4-7-15)5-8-18(21)20(12-17-2-1-10-24-17)16-9-11-25(22,23)13-16/h1-8,10,16H,9,11-13H2.
What are the key properties of 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 379.87 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 3433782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).