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

C10H6ClN3OS — CID 2726559

IUPAC5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccccc2Cl)s[nH]c1=O
InChIInChI=1S/C10H6ClN3OS/c11-7-3-1-2-4-8(7)13-10-6(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)
InChIKeyDDSXGKISGSWSIE-UHFFFAOYSA-N
MW251.70 g/mol
LogP2.71
Rot. Bonds2

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

5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 2726559) has the molecular formula C10H6ClN3OS and a molecular weight of 251.70 g/mol. Its IUPAC name is 5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID2726559
Molecular FormulaC10H6ClN3OS
Molecular Weight251.70 g/mol
Exact Mass250.99
IUPAC Name5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccccc2Cl)s[nH]c1=O
InChIInChI=1S/C10H6ClN3OS/c11-7-3-1-2-4-8(7)13-10-6(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)
InChIKeyDDSXGKISGSWSIE-UHFFFAOYSA-N
XLogP2.71
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile (CID 2726559) is 5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2ccccc2Cl)s[nH]c1=O.
What is the InChIKey of 5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is DDSXGKISGSWSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3OS/c11-7-3-1-2-4-8(7)13-10-6(5-12)9(15)14-16-10/h1-4,13H,(H,14,15).
What are the key properties of 5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile?
5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 251.70 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 2726559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).