3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid

C14H15NO5S — CID 76907236

IUPAC3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H15NO5S/c16-13(17)5-4-10-2-1-3-11(8-10)14(18)15-12-6-7-21(19,20)9-12/h1-5,8,12H,6-7,9H2,(H,15,18)(H,16,17)
InChIKeyOQOGUYMMUGUNPI-UHFFFAOYSA-N
MW309.34 g/mol
LogP0.70
Rot. Bonds4

About 3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid

3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907236) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76907236
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H15NO5S/c16-13(17)5-4-10-2-1-3-11(8-10)14(18)15-12-6-7-21(19,20)9-12/h1-5,8,12H,6-7,9H2,(H,15,18)(H,16,17)
InChIKeyOQOGUYMMUGUNPI-UHFFFAOYSA-N
XLogP0.70
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
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-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 43156321
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18109657
1-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109055580
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76907236) is 3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is OQOGUYMMUGUNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c16-13(17)5-4-10-2-1-3-11(8-10)14(18)15-12-6-7-21(19,20)9-12/h1-5,8,12H,6-7,9H2,(H,15,18)(H,16,17).
What are the key properties of 3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 309.34 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).