4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one

C18H13F2N3OS2 — CID 135510889

IUPAC4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(SC(F)F)cc1
InChIInChI=1S/C18H13F2N3OS2/c19-18(20)25-11-7-5-10(6-8-11)23-15(24)9-12(16(23)21)17-22-13-3-1-2-4-14(13)26-17/h1-8,18,21-22H,9H2/b17-12?,21-16-
InChIKeyPXNROUIXJDNEAV-QNIRKGTMSA-N
MW389.45 g/mol
LogP5.14
Rot. Bonds3

About 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one

4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one (PubChem CID 135510889) has the molecular formula C18H13F2N3OS2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one
PubChem CID135510889
Molecular FormulaC18H13F2N3OS2
Molecular Weight389.45 g/mol
Exact Mass389.05
IUPAC Name4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(SC(F)F)cc1
InChIInChI=1S/C18H13F2N3OS2/c19-18(20)25-11-7-5-10(6-8-11)23-15(24)9-12(16(23)21)17-22-13-3-1-2-4-14(13)26-17/h1-8,18,21-22H,9H2/b17-12?,21-16-
InChIKeyPXNROUIXJDNEAV-QNIRKGTMSA-N
XLogP5.14
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one?
The IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one (CID 135510889) is 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one.
What is the SMILES notation for 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one?
The canonical SMILES for 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one is [H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(SC(F)F)cc1.
What is the InChIKey of 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one?
The InChIKey is PXNROUIXJDNEAV-QNIRKGTMSA-N. The full InChI is InChI=1S/C18H13F2N3OS2/c19-18(20)25-11-7-5-10(6-8-11)23-15(24)9-12(16(23)21)17-22-13-3-1-2-4-14(13)26-17/h1-8,18,21-22H,9H2/b17-12?,21-16-.
What are the key properties of 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one?
4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one has a molecular weight of 389.45 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(difluoromethylsulfanyl)phenyl]-5-iminopyrrolidin-2-one is sourced from PubChem (CID 135510889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).