5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile

C10H4ClF2N3OS — CID 58712324

IUPAC5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(F)c(Cl)c(F)c2)s[nH]c1=O
InChIInChI=1S/C10H4ClF2N3OS/c11-8-6(12)1-4(2-7(8)13)15-10-5(3-14)9(17)16-18-10/h1-2,15H,(H,16,17)
InChIKeyDYJJPDFRRNPAPF-UHFFFAOYSA-N
MW287.68 g/mol
LogP2.98
Rot. Bonds2

About 5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile

5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712324) has the molecular formula C10H4ClF2N3OS and a molecular weight of 287.68 g/mol. Its IUPAC name is 5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712324
Molecular FormulaC10H4ClF2N3OS
Molecular Weight287.68 g/mol
Exact Mass286.97
IUPAC Name5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2cc(F)c(Cl)c(F)c2)s[nH]c1=O
InChIInChI=1S/C10H4ClF2N3OS/c11-8-6(12)1-4(2-7(8)13)15-10-5(3-14)9(17)16-18-10/h1-2,15H,(H,16,17)
InChIKeyDYJJPDFRRNPAPF-UHFFFAOYSA-N
XLogP2.98
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.68
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712324) is 5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2cc(F)c(Cl)c(F)c2)s[nH]c1=O.
What is the InChIKey of 5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is DYJJPDFRRNPAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF2N3OS/c11-8-6(12)1-4(2-7(8)13)15-10-5(3-14)9(17)16-18-10/h1-2,15H,(H,16,17).
What are the key properties of 5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 287.68 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).