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

C13H6F4N4S2 — CID 170949453

IUPAC4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2c(NSc3nc(C(F)(F)F)cs3)ccc(F)c12
InChIInChI=1S/C13H6F4N4S2/c14-7-1-2-8(11-10(7)6(3-18)4-19-11)21-23-12-20-9(5-22-12)13(15,16)17/h1-2,4-5,19,21H
InChIKeyORZMYKFPYKVZSC-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.77
Rot. Bonds3

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

4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile (PubChem CID 170949453) has the molecular formula C13H6F4N4S2 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
PubChem CID170949453
Molecular FormulaC13H6F4N4S2
Molecular Weight358.35 g/mol
Exact Mass358.00
IUPAC Name4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2c(NSc3nc(C(F)(F)F)cs3)ccc(F)c12
InChIInChI=1S/C13H6F4N4S2/c14-7-1-2-8(11-10(7)6(3-18)4-19-11)21-23-12-20-9(5-22-12)13(15,16)17/h1-2,4-5,19,21H
InChIKeyORZMYKFPYKVZSC-UHFFFAOYSA-N
XLogP4.77
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.77
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

7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949478
4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 177228537
7-(1,2-thiazol-4-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile
CID 170949380
7-(1,3-thiazol-5-ylsulfanylamino)-4-(trifluoromethyl)-1H-indole-3-carbonitrile
CID 170949820
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-(difluoromethyl)-7-[(5-fluorothiophen-2-yl)sulfanylamino]-1H-indole-3-carbonitrile;ethane
CID 177318942
7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949765
7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 153329674
4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572515

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The IUPAC name of 4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile (CID 170949453) is 4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The canonical SMILES for 4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile is N#Cc1c[nH]c2c(NSc3nc(C(F)(F)F)cs3)ccc(F)c12.
What is the InChIKey of 4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The InChIKey is ORZMYKFPYKVZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N4S2/c14-7-1-2-8(11-10(7)6(3-18)4-19-11)21-23-12-20-9(5-22-12)13(15,16)17/h1-2,4-5,19,21H.
What are the key properties of 4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile?
4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile has a molecular weight of 358.35 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile is sourced from PubChem (CID 170949453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).