6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

C18H13ClN2O2S — CID 53125419

IUPAC6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESN#CC1=CN(c2ccc3c(c2)CCC3)c2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C18H13ClN2O2S/c19-14-5-7-18-17(9-14)21(11-16(10-20)24(18,22)23)15-6-4-12-2-1-3-13(12)8-15/h4-9,11H,1-3H2
InChIKeyOHNRRETZKBNHFY-UHFFFAOYSA-N
MW356.83 g/mol
LogP4.12
Rot. Bonds1

About 6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 53125419) has the molecular formula C18H13ClN2O2S and a molecular weight of 356.83 g/mol. Its IUPAC name is 6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID53125419
Molecular FormulaC18H13ClN2O2S
Molecular Weight356.83 g/mol
Exact Mass356.04
IUPAC Name6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESN#CC1=CN(c2ccc3c(c2)CCC3)c2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C18H13ClN2O2S/c19-14-5-7-18-17(9-14)21(11-16(10-20)24(18,22)23)15-6-4-12-2-1-3-13(12)8-15/h4-9,11H,1-3H2
InChIKeyOHNRRETZKBNHFY-UHFFFAOYSA-N
XLogP4.12
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (CID 53125419) is 6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is N#CC1=CN(c2ccc3c(c2)CCC3)c2cc(Cl)ccc2S1(=O)=O.
What is the InChIKey of 6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is OHNRRETZKBNHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2S/c19-14-5-7-18-17(9-14)21(11-16(10-20)24(18,22)23)15-6-4-12-2-1-3-13(12)8-15/h4-9,11H,1-3H2.
What are the key properties of 6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 356.83 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2,3-dihydro-1H-inden-5-yl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 53125419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).