2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile

C13H10N4S2 — CID 170949403

IUPAC2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile
SMILESN#CCc1c[nH]c2c(NSc3cncs3)cccc12
InChIInChI=1S/C13H10N4S2/c14-5-4-9-6-16-13-10(9)2-1-3-11(13)17-19-12-7-15-8-18-12/h1-3,6-8,16-17H,4H2
InChIKeyKFAHJKGEXKJCBI-UHFFFAOYSA-N
MW286.39 g/mol
LogP3.81
Rot. Bonds4

About 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile

2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile (PubChem CID 170949403) has the molecular formula C13H10N4S2 and a molecular weight of 286.39 g/mol. Its IUPAC name is 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile
PubChem CID170949403
Molecular FormulaC13H10N4S2
Molecular Weight286.39 g/mol
Exact Mass286.03
IUPAC Name2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile
SMILESN#CCc1c[nH]c2c(NSc3cncs3)cccc12
InChIInChI=1S/C13H10N4S2/c14-5-4-9-6-16-13-10(9)2-1-3-11(13)17-19-12-7-15-8-18-12/h1-3,6-8,16-17H,4H2
InChIKeyKFAHJKGEXKJCBI-UHFFFAOYSA-N
XLogP3.81
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile (CID 170949403) is 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile is N#CCc1c[nH]c2c(NSc3cncs3)cccc12.
What is the InChIKey of 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile?
The InChIKey is KFAHJKGEXKJCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S2/c14-5-4-9-6-16-13-10(9)2-1-3-11(13)17-19-12-7-15-8-18-12/h1-3,6-8,16-17H,4H2.
What are the key properties of 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile?
2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile has a molecular weight of 286.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,3-thiazol-5-ylsulfanylamino)-1H-indol-3-yl]acetonitrile is sourced from PubChem (CID 170949403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).