7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile

C17H12N4S2 — CID 170949597

IUPAC7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2nc3ccccc3s2)c2[nH]cc(C#N)c12
InChIInChI=1S/C17H12N4S2/c1-10-6-7-13(16-15(10)11(8-18)9-19-16)21-23-17-20-12-4-2-3-5-14(12)22-17/h2-7,9,19,21H,1H3
InChIKeyYHWKVRDDFIDZCU-UHFFFAOYSA-N
MW336.45 g/mol
LogP5.08
Rot. Bonds3

About 7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile

7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile (PubChem CID 170949597) has the molecular formula C17H12N4S2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
PubChem CID170949597
Molecular FormulaC17H12N4S2
Molecular Weight336.45 g/mol
Exact Mass336.05
IUPAC Name7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2nc3ccccc3s2)c2[nH]cc(C#N)c12
InChIInChI=1S/C17H12N4S2/c1-10-6-7-13(16-15(10)11(8-18)9-19-16)21-23-17-20-12-4-2-3-5-14(12)22-17/h2-7,9,19,21H,1H3
InChIKeyYHWKVRDDFIDZCU-UHFFFAOYSA-N
XLogP5.08
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949865
7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949478
4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949637
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
4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572515
3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide
CID 171804927
2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile
CID 107110768
4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949751
4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572624
4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949453

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile?
The IUPAC name of 7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile (CID 170949597) is 7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile?
The canonical SMILES for 7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile is Cc1ccc(NSc2nc3ccccc3s2)c2[nH]cc(C#N)c12.
What is the InChIKey of 7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile?
The InChIKey is YHWKVRDDFIDZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4S2/c1-10-6-7-13(16-15(10)11(8-18)9-19-16)21-23-17-20-12-4-2-3-5-14(12)22-17/h2-7,9,19,21H,1H3.
What are the key properties of 7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile?
7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile has a molecular weight of 336.45 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile is sourced from PubChem (CID 170949597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).