(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one

C17H11F2N3OS — CID 135543870

IUPAC(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)\CC(=O)N\1c1ccc(F)cc1F
InChIInChI=1S/C17H11F2N3OS/c18-9-5-6-13(11(19)7-9)22-15(23)8-10(16(22)20)17-21-12-3-1-2-4-14(12)24-17/h1-7,20-21H,8H2/b17-10-,20-16+
InChIKeyLSYJLXLQRYJCLM-AAFGQHAXSA-N
MW343.36 g/mol
LogP4.11
Rot. Bonds1

About (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one

(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one (PubChem CID 135543870) has the molecular formula C17H11F2N3OS and a molecular weight of 343.36 g/mol. Its IUPAC name is (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one
PubChem CID135543870
Molecular FormulaC17H11F2N3OS
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)\CC(=O)N\1c1ccc(F)cc1F
InChIInChI=1S/C17H11F2N3OS/c18-9-5-6-13(11(19)7-9)22-15(23)8-10(16(22)20)17-21-12-3-1-2-4-14(12)24-17/h1-7,20-21H,8H2/b17-10-,20-16+
InChIKeyLSYJLXLQRYJCLM-AAFGQHAXSA-N
XLogP4.11
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2-phenylethyl)pyrrolidin-2-one
CID 135928617
(3Z)-5-fluoro-3-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one
CID 135781230
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one
CID 135543874
5-amino-4-(1,3-benzothiazol-2-yl)-1-phenyl-2,3-dihydro-1H-pyrrol-2-one
CID 135543863
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-cyclopropyl-5-iminopyrrolidin-2-one
CID 135916109
5-fluoro-3-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one
CID 136577342
(3Z)-5-fluoro-3-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1H-indol-2-one
CID 137248443
4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one
CID 135441531
(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
CID 135451569
4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
CID 135508308
4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one
CID 135510889
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one
CID 135569728

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one?
The IUPAC name of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one (CID 135543870) is (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one is [H]/N=C1C(=C2\Nc3ccccc3S2)\CC(=O)N\1c1ccc(F)cc1F.
What is the InChIKey of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one?
The InChIKey is LSYJLXLQRYJCLM-AAFGQHAXSA-N. The full InChI is InChI=1S/C17H11F2N3OS/c18-9-5-6-13(11(19)7-9)22-15(23)8-10(16(22)20)17-21-12-3-1-2-4-14(12)24-17/h1-7,20-21H,8H2/b17-10-,20-16+.
What are the key properties of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one?
(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one has a molecular weight of 343.36 g/mol, XLogP of 4.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 135543870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).