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

C10H9N3OS2 — CID 16727913

IUPAC3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(NCCc2cccs2)s[nH]c1=O
InChIInChI=1S/C10H9N3OS2/c11-6-8-9(14)13-16-10(8)12-4-3-7-2-1-5-15-7/h1-2,5,12H,3-4H2,(H,13,14)
InChIKeyBDESLPBTUPNMSS-UHFFFAOYSA-N
MW251.34 g/mol
LogP2.02
Rot. Bonds4

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

3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 16727913) has the molecular formula C10H9N3OS2 and a molecular weight of 251.34 g/mol. Its IUPAC name is 3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile
PubChem CID16727913
Molecular FormulaC10H9N3OS2
Molecular Weight251.34 g/mol
Exact Mass251.02
IUPAC Name3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(NCCc2cccs2)s[nH]c1=O
InChIInChI=1S/C10H9N3OS2/c11-6-8-9(14)13-16-10(8)12-4-3-7-2-1-5-15-7/h1-2,5,12H,3-4H2,(H,13,14)
InChIKeyBDESLPBTUPNMSS-UHFFFAOYSA-N
XLogP2.02
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile (CID 16727913) is 3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(NCCc2cccs2)s[nH]c1=O.
What is the InChIKey of 3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is BDESLPBTUPNMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS2/c11-6-8-9(14)13-16-10(8)12-4-3-7-2-1-5-15-7/h1-2,5,12H,3-4H2,(H,13,14).
What are the key properties of 3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile?
3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 251.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).