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

C17H11ClFN3OS — CID 135451569

IUPAC(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2/Nc3ccccc3S2)/CC(=O)N/1c1ccc(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-OQCQOBCLSA-N
MW359.81 g/mol
LogP4.62
Rot. Bonds1

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

(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one (PubChem CID 135451569) has the molecular formula C17H11ClFN3OS and a molecular weight of 359.81 g/mol. Its IUPAC name is (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
PubChem CID135451569
Molecular FormulaC17H11ClFN3OS
Molecular Weight359.81 g/mol
Exact Mass359.03
IUPAC Name(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2/Nc3ccccc3S2)/CC(=O)N/1c1ccc(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-OQCQOBCLSA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one?
The IUPAC name of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one (CID 135451569) is (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one is [H]/N=C1C(=C2/Nc3ccccc3S2)/CC(=O)N/1c1ccc(F)c(Cl)c1.
What is the InChIKey of (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one?
The InChIKey is UUPIWXOJKSKQAL-OQCQOBCLSA-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 (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one?
(4Z)-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 (4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 135451569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).