2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid

C15H17NO4S — CID 71097363

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1C(CC(=O)O)=CSc2ccccc21
InChIInChI=1S/C15H17NO4S/c1-15(2,3)20-14(19)16-10(8-13(17)18)9-21-12-7-5-4-6-11(12)16/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyYUMRPEDORGLXCT-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.85
Rot. Bonds2

About 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid (PubChem CID 71097363) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid
PubChem CID71097363
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1C(CC(=O)O)=CSc2ccccc21
InChIInChI=1S/C15H17NO4S/c1-15(2,3)20-14(19)16-10(8-13(17)18)9-21-12-7-5-4-6-11(12)16/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyYUMRPEDORGLXCT-UHFFFAOYSA-N
XLogP3.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic 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

tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate
CID 135005228
tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate
CID 132936879
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
tert-butyl 2-decylphenothiazine-10-carboxylate
CID 167516419
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl 4-[(3-oxo-3-phenothiazin-10-ylpropyl)carbamoyl]benzoate
CID 1454911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid (CID 71097363) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid is CC(C)(C)OC(=O)N1C(CC(=O)O)=CSc2ccccc21.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid?
The InChIKey is YUMRPEDORGLXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-15(2,3)20-14(19)16-10(8-13(17)18)9-21-12-7-5-4-6-11(12)16/h4-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid has a molecular weight of 307.37 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid is sourced from PubChem (CID 71097363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).