4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one

C17H11ClFN3OS — CID 135508308

IUPAC4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H11ClFN3OS/c18-11-7-9(5-6-12(11)19)22-15(23)8-10(16(22)20)17-21-13-3-1-2-4-14(13)24-17/h1-7,20-21H,8H2/b17-10?,20-16-
InChIKeyUUPIWXOJKSKQAL-IAPLUUQNSA-N
MW359.81 g/mol
LogP4.62
Rot. Bonds1

About 4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one

4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one (PubChem CID 135508308) has the molecular formula C17H11ClFN3OS and a molecular weight of 359.81 g/mol. Its IUPAC name is 4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
PubChem CID135508308
Molecular FormulaC17H11ClFN3OS
Molecular Weight359.81 g/mol
Exact Mass359.03
IUPAC Name4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H11ClFN3OS/c18-11-7-9(5-6-12(11)19)22-15(23)8-10(16(22)20)17-21-13-3-1-2-4-14(13)24-17/h1-7,20-21H,8H2/b17-10?,20-16-
InChIKeyUUPIWXOJKSKQAL-IAPLUUQNSA-N
XLogP4.62
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.62
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-phenylpyrrolidin-2-one
CID 135543863
4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one
CID 135449829
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(furan-2-ylmethyl)-5-iminopyrrolidin-2-one
CID 135892292
(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyrrolidin-2-one
CID 135794865
(4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one
CID 135812406
(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one
CID 135813699
(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-naphthalen-1-ylpyrrolidin-2-one
CID 135753632
3-(3-chloro-4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 2976227
3,4-dichloro-1-(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
CID 725181
2-(10H-phenothiazin-3-yl)isoindole-1,3-dione
CID 11152113
7-(3-chloro-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112599086
1-(3-chloro-4-fluorophenyl)-3-methylpyrrolidine-2,5-dione
CID 117062890

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one?
The IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one (CID 135508308) is 4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for 4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for 4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one is [H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one?
The InChIKey is UUPIWXOJKSKQAL-IAPLUUQNSA-N. The full InChI is InChI=1S/C17H11ClFN3OS/c18-11-7-9(5-6-12(11)19)22-15(23)8-10(16(22)20)17-21-13-3-1-2-4-14(13)24-17/h1-7,20-21H,8H2/b17-10?,20-16-.
What are the key properties of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one?
4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one has a molecular weight of 359.81 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 135508308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).