[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

C22H23NO5S — CID 7849511

IUPAC[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H23NO5S/c1-17-7-5-6-8-18(17)11-12-22(25)28-15-21(24)23(19-9-3-2-4-10-19)20-13-14-29(26,27)16-20/h2-12,20H,13-16H2,1H3/b12-11+/t20-/m1/s1
InChIKeyFRKYQUANAJGXFL-YVNCXZRQSA-N
MW413.50 g/mol
LogP2.77
Rot. Bonds6

About [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 7849511) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID7849511
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H23NO5S/c1-17-7-5-6-8-18(17)11-12-22(25)28-15-21(24)23(19-9-3-2-4-10-19)20-13-14-29(26,27)16-20/h2-12,20H,13-16H2,1H3/b12-11+/t20-/m1/s1
InChIKeyFRKYQUANAJGXFL-YVNCXZRQSA-N
XLogP2.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.77
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

[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673470
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 42985689
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972737
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284486
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549841
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661234
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867468
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322272
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42903931

Frequently Asked Questions

What is the IUPAC name of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 7849511) is [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is FRKYQUANAJGXFL-YVNCXZRQSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-17-7-5-6-8-18(17)11-12-22(25)28-15-21(24)23(19-9-3-2-4-10-19)20-13-14-29(26,27)16-20/h2-12,20H,13-16H2,1H3/b12-11+/t20-/m1/s1.
What are the key properties of [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 413.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7849511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).