(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide

C19H21NO4S — CID 18818254

IUPAC(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccc(CN(C(=O)/C=C\c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H21NO4S/c1-15-4-6-16(7-5-15)13-20(17-10-12-25(22,23)14-17)19(21)9-8-18-3-2-11-24-18/h2-9,11,17H,10,12-14H2,1H3/b9-8-
InChIKeyXKPALEXLJZWQTM-HJWRWDBZSA-N
MW359.45 g/mol
LogP2.82
Rot. Bonds5

About (Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide

(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide (PubChem CID 18818254) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
PubChem CID18818254
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccc(CN(C(=O)/C=C\c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H21NO4S/c1-15-4-6-16(7-5-15)13-20(17-10-12-25(22,23)14-17)19(21)9-8-18-3-2-11-24-18/h2-9,11,17H,10,12-14H2,1H3/b9-8-
InChIKeyXKPALEXLJZWQTM-HJWRWDBZSA-N
XLogP2.82
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.82
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

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 6586815
(E)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide
CID 19244287
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 4257469
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 18817920
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 18817901
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 6586828
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506452
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide (CID 18818254) is (Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide is Cc1ccc(CN(C(=O)/C=C\c2ccco2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
The InChIKey is XKPALEXLJZWQTM-HJWRWDBZSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-15-4-6-16(7-5-15)13-20(17-10-12-25(22,23)14-17)19(21)9-8-18-3-2-11-24-18/h2-9,11,17H,10,12-14H2,1H3/b9-8-.
What are the key properties of (Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide has a molecular weight of 359.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 18818254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).