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

C17H11F2N3OS — CID 135441531

IUPAC4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(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-IAPLUUQNSA-N
MW343.36 g/mol
LogP4.11
Rot. Bonds1

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

4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one (PubChem CID 135441531) has the molecular formula C17H11F2N3OS and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one
PubChem CID135441531
Molecular FormulaC17H11F2N3OS
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(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-IAPLUUQNSA-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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Frequently Asked Questions

What is the IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one?
The IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one (CID 135441531) is 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one is [H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(F)cc1F.
What is the InChIKey of 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one?
The InChIKey is LSYJLXLQRYJCLM-IAPLUUQNSA-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 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one?
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 4-(3H-1,3-benzothiazol-2-ylidene)-1-(2,4-difluorophenyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 135441531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).