7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile

C13H9FN4S2 — CID 170949823

IUPAC7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2c(NSc3cnc(CF)s3)cccc12
InChIInChI=1S/C13H9FN4S2/c14-4-11-16-7-12(19-11)20-18-10-3-1-2-9-8(5-15)6-17-13(9)10/h1-3,6-7,17-18H,4H2
InChIKeyTZOIPFJHWMZAMP-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.08
Rot. Bonds4

About 7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile

7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile (PubChem CID 170949823) has the molecular formula C13H9FN4S2 and a molecular weight of 304.38 g/mol. Its IUPAC name is 7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
PubChem CID170949823
Molecular FormulaC13H9FN4S2
Molecular Weight304.38 g/mol
Exact Mass304.03
IUPAC Name7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2c(NSc3cnc(CF)s3)cccc12
InChIInChI=1S/C13H9FN4S2/c14-4-11-16-7-12(19-11)20-18-10-3-1-2-9-8(5-15)6-17-13(9)10/h1-3,6-7,17-18H,4H2
InChIKeyTZOIPFJHWMZAMP-UHFFFAOYSA-N
XLogP4.08
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The IUPAC name of 7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile (CID 170949823) is 7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The canonical SMILES for 7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile is N#Cc1c[nH]c2c(NSc3cnc(CF)s3)cccc12.
What is the InChIKey of 7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The InChIKey is TZOIPFJHWMZAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4S2/c14-4-11-16-7-12(19-11)20-18-10-3-1-2-9-8(5-15)6-17-13(9)10/h1-3,6-7,17-18H,4H2.
What are the key properties of 7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile?
7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile has a molecular weight of 304.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(fluoromethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile is sourced from PubChem (CID 170949823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).