4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile

C14H14N2O2S — CID 84616043

IUPAC4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile
SMILESCC1Sc2cc(C=O)ccc2N(CCCC#N)C1=O
InChIInChI=1S/C14H14N2O2S/c1-10-14(18)16(7-3-2-6-15)12-5-4-11(9-17)8-13(12)19-10/h4-5,8-10H,2-3,7H2,1H3
InChIKeyKRPCAOKPVMTPMW-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.63
Rot. Bonds4

About 4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile

4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile (PubChem CID 84616043) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile.

Molecular Properties

Compound Name4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile
PubChem CID84616043
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile
SMILESCC1Sc2cc(C=O)ccc2N(CCCC#N)C1=O
InChIInChI=1S/C14H14N2O2S/c1-10-14(18)16(7-3-2-6-15)12-5-4-11(9-17)8-13(12)19-10/h4-5,8-10H,2-3,7H2,1H3
InChIKeyKRPCAOKPVMTPMW-UHFFFAOYSA-N
XLogP2.63
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile?
The IUPAC name of 4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile (CID 84616043) is 4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile.
What is the SMILES notation for 4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile?
The canonical SMILES for 4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile is CC1Sc2cc(C=O)ccc2N(CCCC#N)C1=O.
What is the InChIKey of 4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile?
The InChIKey is KRPCAOKPVMTPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10-14(18)16(7-3-2-6-15)12-5-4-11(9-17)8-13(12)19-10/h4-5,8-10H,2-3,7H2,1H3.
What are the key properties of 4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile?
4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile has a molecular weight of 274.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-formyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)butanenitrile is sourced from PubChem (CID 84616043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).