3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid

C12H13NO4S — CID 57367642

IUPAC3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C12H13NO4S/c14-12(15)7-4-10-2-5-11(6-3-10)13-8-1-9-18(13,16)17/h2-7H,1,8-9H2,(H,14,15)
InChIKeyBSJXBECDACDIBZ-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.32
Rot. Bonds3

About 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid (PubChem CID 57367642) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
PubChem CID57367642
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C12H13NO4S/c14-12(15)7-4-10-2-5-11(6-3-10)13-8-1-9-18(13,16)17/h2-7H,1,8-9H2,(H,14,15)
InChIKeyBSJXBECDACDIBZ-UHFFFAOYSA-N
XLogP1.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.32
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

(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
CID 31243001
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one
CID 42937217
(E)-N-(dicyclopropylmethyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 49342808
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 51333727
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide
CID 55683210
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
(E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid
CID 116816847
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 51334156
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 31291319

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid (CID 57367642) is 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is BSJXBECDACDIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-12(15)7-4-10-2-5-11(6-3-10)13-8-1-9-18(13,16)17/h2-7H,1,8-9H2,(H,14,15).
What are the key properties of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid?
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 57367642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).