4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid

C12H12ClNO3S — CID 84643581

IUPAC4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCSc2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO3S/c13-8-2-1-3-9-12(8)14(6-7-18-9)10(15)4-5-11(16)17/h1-3H,4-7H2,(H,16,17)
InChIKeyNULCKIUEAODCMI-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.64
Rot. Bonds3

About 4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid

4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid (PubChem CID 84643581) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
PubChem CID84643581
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCSc2cccc(Cl)c21
InChIInChI=1S/C12H12ClNO3S/c13-8-2-1-3-9-12(8)14(6-7-18-9)10(15)4-5-11(16)17/h1-3H,4-7H2,(H,16,17)
InChIKeyNULCKIUEAODCMI-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(5-chloro-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

Related Compounds

3-amino-1-(5-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 84644601
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
1-(5-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-3-(methylamino)propan-1-one
CID 84639546
4-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84642598
3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
CID 84641687
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
CID 84628824
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 20899558
2-(methylamino)-1-(5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84639552
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523128

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid (CID 84643581) is 4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCSc2cccc(Cl)c21.
What is the InChIKey of 4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The InChIKey is NULCKIUEAODCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c13-8-2-1-3-9-12(8)14(6-7-18-9)10(15)4-5-11(16)17/h1-3H,4-7H2,(H,16,17).
What are the key properties of 4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid has a molecular weight of 285.75 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 84643581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).