2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid

C13H17NO4S — CID 84643266

IUPAC2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
SMILESCC(C)c1ccc2c(c1)S(=O)(=O)CC(CC(=O)O)N2
InChIInChI=1S/C13H17NO4S/c1-8(2)9-3-4-11-12(5-9)19(17,18)7-10(14-11)6-13(15)16/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyPZWJOQRFHGOVEY-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.85
Rot. Bonds3

About 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid

2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid (PubChem CID 84643266) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
PubChem CID84643266
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
SMILESCC(C)c1ccc2c(c1)S(=O)(=O)CC(CC(=O)O)N2
InChIInChI=1S/C13H17NO4S/c1-8(2)9-3-4-11-12(5-9)19(17,18)7-10(14-11)6-13(15)16/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyPZWJOQRFHGOVEY-UHFFFAOYSA-N
XLogP1.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid with MolForge

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Related Compounds

1-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)-N-methylmethanamine
CID 84640852
2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84637580
2-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84637590
2-(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628370
2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetic acid
CID 82083096
1,1-dioxo-N,5-di(propan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 43539410
3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84639487
2-(2-methyl-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84632412
(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanol
CID 84625306
2-(5-methoxy-8-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84643530
2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
CID 84646452
(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84621691

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid (CID 84643266) is 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid is CC(C)c1ccc2c(c1)S(=O)(=O)CC(CC(=O)O)N2.
What is the InChIKey of 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid?
The InChIKey is PZWJOQRFHGOVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8(2)9-3-4-11-12(5-9)19(17,18)7-10(14-11)6-13(15)16/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid?
2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid is sourced from PubChem (CID 84643266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).