(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one

C18H24N2O3S — CID 31243001

IUPAC(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)N1CCCCCC1
InChIInChI=1S/C18H24N2O3S/c21-18(19-12-3-1-2-4-13-19)11-8-16-6-9-17(10-7-16)20-14-5-15-24(20,22)23/h6-11H,1-5,12-15H2/b11-8+
InChIKeyKIPHEPJTEBMCFZ-DHZHZOJOSA-N
MW348.47 g/mol
LogP2.64
Rot. Bonds3

About (E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one

(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one (PubChem CID 31243001) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
PubChem CID31243001
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)N1CCCCCC1
InChIInChI=1S/C18H24N2O3S/c21-18(19-12-3-1-2-4-13-19)11-8-16-6-9-17(10-7-16)20-14-5-15-24(20,22)23/h6-11H,1-5,12-15H2/b11-8+
InChIKeyKIPHEPJTEBMCFZ-DHZHZOJOSA-N
XLogP2.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55973426
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(2-phenylpyrrolidin-1-yl)prop-2-en-1-one
CID 42937217
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316
(E)-N-(dicyclopropylmethyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 49342808
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 51333727
4-(3-oxo-3-piperidin-1-ylprop-1-enyl)benzamide
CID 77047625
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
CID 46584982
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618

Frequently Asked Questions

What is the IUPAC name of (E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one (CID 31243001) is (E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)N1CCCCCC1.
What is the InChIKey of (E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one?
The InChIKey is KIPHEPJTEBMCFZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H24N2O3S/c21-18(19-12-3-1-2-4-13-19)11-8-16-6-9-17(10-7-16)20-14-5-15-24(20,22)23/h6-11H,1-5,12-15H2/b11-8+.
What are the key properties of (E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one?
(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one has a molecular weight of 348.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 31243001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).