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

C10H6FN3OS — CID 16727878

IUPAC5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccc(F)cc2)s[nH]c1=O
InChIInChI=1S/C10H6FN3OS/c11-6-1-3-7(4-2-6)13-10-8(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)
InChIKeyBEGIBQXMSJWGHQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.19
Rot. Bonds2

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

5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 16727878) has the molecular formula C10H6FN3OS and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID16727878
Molecular FormulaC10H6FN3OS
Molecular Weight235.24 g/mol
Exact Mass235.02
IUPAC Name5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccc(F)cc2)s[nH]c1=O
InChIInChI=1S/C10H6FN3OS/c11-6-1-3-7(4-2-6)13-10-8(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)
InChIKeyBEGIBQXMSJWGHQ-UHFFFAOYSA-N
XLogP2.19
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 16727878) is 5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2ccc(F)cc2)s[nH]c1=O.
What is the InChIKey of 5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is BEGIBQXMSJWGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN3OS/c11-6-1-3-7(4-2-6)13-10-8(5-12)9(15)14-16-10/h1-4,13H,(H,14,15).
What are the key properties of 5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 235.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).