(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide

C21H22N2O3S — CID 51334156

IUPAC(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)NC1CCc2ccccc21
InChIInChI=1S/C21H22N2O3S/c24-21(22-20-12-9-17-4-1-2-5-19(17)20)13-8-16-6-10-18(11-7-16)23-14-3-15-27(23,25)26/h1-2,4-8,10-11,13,20H,3,9,12,14-15H2,(H,22,24)/b13-8+
InChIKeyKPQQHHOHPSVVIE-MDWZMJQESA-N
MW382.49 g/mol
LogP3.04
Rot. Bonds4

About (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide

(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide (PubChem CID 51334156) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
PubChem CID51334156
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)NC1CCc2ccccc21
InChIInChI=1S/C21H22N2O3S/c24-21(22-20-12-9-17-4-1-2-5-19(17)20)13-8-16-6-10-18(11-7-16)23-14-3-15-27(23,25)26/h1-2,4-8,10-11,13,20H,3,9,12,14-15H2,(H,22,24)/b13-8+
InChIKeyKPQQHHOHPSVVIE-MDWZMJQESA-N
XLogP3.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.04
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

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide
CID 55683210
(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]prop-2-enoic acid
CID 57367642
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51334157
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316
N'-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]pyridine-2-carbohydrazide
CID 35076236
(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]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43064010
(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-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 129377387
3-(4-morpholin-4-ylsulfonylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 4283211

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)NC1CCc2ccccc21.
What is the InChIKey of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The InChIKey is KPQQHHOHPSVVIE-MDWZMJQESA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-21(22-20-12-9-17-4-1-2-5-19(17)20)13-8-16-6-10-18(11-7-16)23-14-3-15-27(23,25)26/h1-2,4-8,10-11,13,20H,3,9,12,14-15H2,(H,22,24)/b13-8+.
What are the key properties of (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide has a molecular weight of 382.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 51334156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).