7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile

C13H7F3N4S2 — CID 170949380

IUPAC7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2c(NSc3cnsc3)ccc(C(F)(F)F)c12
InChIInChI=1S/C13H7F3N4S2/c14-13(15,16)9-1-2-10(20-22-8-5-19-21-6-8)12-11(9)7(3-17)4-18-12/h1-2,4-6,18,20H
InChIKeyMNJKESQGKUQPAU-UHFFFAOYSA-N
MW340.36 g/mol
LogP4.63
Rot. Bonds3

About 7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile

7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile (PubChem CID 170949380) has the molecular formula C13H7F3N4S2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile
PubChem CID170949380
Molecular FormulaC13H7F3N4S2
Molecular Weight340.36 g/mol
Exact Mass340.01
IUPAC Name7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2c(NSc3cnsc3)ccc(C(F)(F)F)c12
InChIInChI=1S/C13H7F3N4S2/c14-13(15,16)9-1-2-10(20-22-8-5-19-21-6-8)12-11(9)7(3-17)4-18-12/h1-2,4-6,18,20H
InChIKeyMNJKESQGKUQPAU-UHFFFAOYSA-N
XLogP4.63
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of 7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile?
The IUPAC name of 7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile (CID 170949380) is 7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile?
The canonical SMILES for 7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile is N#Cc1c[nH]c2c(NSc3cnsc3)ccc(C(F)(F)F)c12.
What is the InChIKey of 7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile?
The InChIKey is MNJKESQGKUQPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4S2/c14-13(15,16)9-1-2-10(20-22-8-5-19-21-6-8)12-11(9)7(3-17)4-18-12/h1-2,4-6,18,20H.
What are the key properties of 7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile?
7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile has a molecular weight of 340.36 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile is sourced from PubChem (CID 170949380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).