7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile

C15H14N4OS2 — CID 170949478

IUPAC7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2nc(CCO)cs2)c2[nH]cc(C#N)c12
InChIInChI=1S/C15H14N4OS2/c1-9-2-3-12(14-13(9)10(6-16)7-17-14)19-22-15-18-11(4-5-20)8-21-15/h2-3,7-8,17,19-20H,4-5H2,1H3
InChIKeyFPJIPYBUQXKUIW-UHFFFAOYSA-N
MW330.44 g/mol
LogP3.46
Rot. Bonds5

About 7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile

7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile (PubChem CID 170949478) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
PubChem CID170949478
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC Name7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2nc(CCO)cs2)c2[nH]cc(C#N)c12
InChIInChI=1S/C15H14N4OS2/c1-9-2-3-12(14-13(9)10(6-16)7-17-14)19-22-15-18-11(4-5-20)8-21-15/h2-3,7-8,17,19-20H,4-5H2,1H3
InChIKeyFPJIPYBUQXKUIW-UHFFFAOYSA-N
XLogP3.46
TPSA84.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 177228537
N,N-dimethylmethanamine;ethane;7-[(4-formyl-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 177228496
7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
CID 170949597
7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949865
4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949637
4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949453
4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572515
7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 153329674
7-[(2-ethyl-1,3-thiazol-5-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949685
7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 142616692
7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949765
4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572624

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The IUPAC name of 7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile (CID 170949478) is 7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The canonical SMILES for 7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile is Cc1ccc(NSc2nc(CCO)cs2)c2[nH]cc(C#N)c12.
What is the InChIKey of 7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The InChIKey is FPJIPYBUQXKUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS2/c1-9-2-3-12(14-13(9)10(6-16)7-17-14)19-22-15-18-11(4-5-20)8-21-15/h2-3,7-8,17,19-20H,4-5H2,1H3.
What are the key properties of 7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile has a molecular weight of 330.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile is sourced from PubChem (CID 170949478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).