4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid

C14H17NO3S — CID 84642598

IUPAC4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
SMILESCc1cc2c(cc1C)N(C(=O)CCC(=O)O)CCS2
InChIInChI=1S/C14H17NO3S/c1-9-7-11-12(8-10(9)2)19-6-5-15(11)13(16)3-4-14(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyPXPMSMYTXBIFDD-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.61
Rot. Bonds3

About 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid

4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid (PubChem CID 84642598) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
PubChem CID84642598
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
SMILESCc1cc2c(cc1C)N(C(=O)CCC(=O)O)CCS2
InChIInChI=1S/C14H17NO3S/c1-9-7-11-12(8-10(9)2)19-6-5-15(11)13(16)3-4-14(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyPXPMSMYTXBIFDD-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid (CID 84642598) is 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid is Cc1cc2c(cc1C)N(C(=O)CCC(=O)O)CCS2.
What is the InChIKey of 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The InChIKey is PXPMSMYTXBIFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9-7-11-12(8-10(9)2)19-6-5-15(11)13(16)3-4-14(17)18/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 84642598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).