2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile

C18H13N3S2 — CID 47016838

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile
SMILESN#Cc1c(CSC2=Nc3ccccc3CS2)cn2ccccc12
InChIInChI=1S/C18H13N3S2/c19-9-15-14(10-21-8-4-3-7-17(15)21)12-23-18-20-16-6-2-1-5-13(16)11-22-18/h1-8,10H,11-12H2
InChIKeySDRBKPHGRVEYAQ-UHFFFAOYSA-N
MW335.46 g/mol
LogP4.98
Rot. Bonds2

About 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile

2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile (PubChem CID 47016838) has the molecular formula C18H13N3S2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile
PubChem CID47016838
Molecular FormulaC18H13N3S2
Molecular Weight335.46 g/mol
Exact Mass335.06
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile
SMILESN#Cc1c(CSC2=Nc3ccccc3CS2)cn2ccccc12
InChIInChI=1S/C18H13N3S2/c19-9-15-14(10-21-8-4-3-7-17(15)21)12-23-18-20-16-6-2-1-5-13(16)11-22-18/h1-8,10H,11-12H2
InChIKeySDRBKPHGRVEYAQ-UHFFFAOYSA-N
XLogP4.98
TPSA40.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile (CID 47016838) is 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile is N#Cc1c(CSC2=Nc3ccccc3CS2)cn2ccccc12.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile?
The InChIKey is SDRBKPHGRVEYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S2/c19-9-15-14(10-21-8-4-3-7-17(15)21)12-23-18-20-16-6-2-1-5-13(16)11-22-18/h1-8,10H,11-12H2.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile?
2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile has a molecular weight of 335.46 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)indolizine-1-carbonitrile is sourced from PubChem (CID 47016838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).