1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one

C19H16F2N2O2S — CID 55623585

IUPAC1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCSc3ccccc32)CN1c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N2O2S/c20-13-5-6-15(14(21)10-13)23-11-12(9-18(23)24)19(25)22-7-8-26-17-4-2-1-3-16(17)22/h1-6,10,12H,7-9,11H2
InChIKeyMXUBAUUJMMKOAN-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.46
Rot. Bonds2

About 1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one

1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one (PubChem CID 55623585) has the molecular formula C19H16F2N2O2S and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one
PubChem CID55623585
Molecular FormulaC19H16F2N2O2S
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC Name1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCSc3ccccc32)CN1c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N2O2S/c20-13-5-6-15(14(21)10-13)23-11-12(9-18(23)24)19(25)22-7-8-26-17-4-2-1-3-16(17)22/h1-6,10,12H,7-9,11H2
InChIKeyMXUBAUUJMMKOAN-UHFFFAOYSA-N
XLogP3.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 43049809
1-(2,4-difluorophenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55622618
4-(4-benzylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 113190652
4-[(4S)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-2-oxopyrrolidin-1-yl]-N,N-diethylbenzenesulfonamide
CID 39911262
1-(2,4-difluorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561630
(3S)-4-[(3R)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-phenylpiperazin-2-one
CID 52521030
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2,4-difluorophenyl)pyrrolidin-2-one;hydrochloride
CID 120656440
1-(2,4-difluorophenyl)-4-[3-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119490260
N'-[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]pyridine-3-carbohydrazide
CID 55616843
1-(2,4-difluorophenyl)-4-(5,5-dioxo-1,5,2-oxathiazepane-2-carbonyl)pyrrolidin-2-one
CID 155955332
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
4-chloro-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 168689348

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one (CID 55623585) is 1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one is O=C1CC(C(=O)N2CCSc3ccccc32)CN1c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one?
The InChIKey is MXUBAUUJMMKOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2S/c20-13-5-6-15(14(21)10-13)23-11-12(9-18(23)24)19(25)22-7-8-26-17-4-2-1-3-16(17)22/h1-6,10,12H,7-9,11H2.
What are the key properties of 1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one?
1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one has a molecular weight of 374.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 55623585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).