2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid

C14H17NO2S — CID 82363868

IUPAC2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid
SMILESC=C(C)CN1c2ccccc2SCC1CC(=O)O
InChIInChI=1S/C14H17NO2S/c1-10(2)8-15-11(7-14(16)17)9-18-13-6-4-3-5-12(13)15/h3-6,11H,1,7-9H2,2H3,(H,16,17)
InChIKeyQHIJDXLEEIZYNH-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.02
Rot. Bonds4

About 2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid

2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid (PubChem CID 82363868) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid
PubChem CID82363868
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid
SMILESC=C(C)CN1c2ccccc2SCC1CC(=O)O
InChIInChI=1S/C14H17NO2S/c1-10(2)8-15-11(7-14(16)17)9-18-13-6-4-3-5-12(13)15/h3-6,11H,1,7-9H2,2H3,(H,16,17)
InChIKeyQHIJDXLEEIZYNH-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10H-Phenothiazine-10-propanoic acid
CID 352307
2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetic acid
CID 645976
3-(3-Oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)propanoic acid
CID 4962659
Methyl phenothiazinepropionate
CID 368244
Sodium 4-ethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 23678320
2H-1,4-Benzothiazine-2-carboxylic acid, 3,4-dihydro-4-ethyl-, ethyl ester, hydrochloride
CID 24835391
4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 20888206
Methyl 2-(3-phenothiazin-10-ylpropylsulfanyl)acetate
CID 171346441
3-(2,3-Dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid
CID 20888310
2-Acetyl-4-cyclopentyl-1,4-benzothiazin-3-one
CID 9970633
2-Acetyl-4-butyl-1,4-benzothiazin-3-one
CID 11777553
Methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 13425070

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid (CID 82363868) is 2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid is C=C(C)CN1c2ccccc2SCC1CC(=O)O.
What is the InChIKey of 2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid?
The InChIKey is QHIJDXLEEIZYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-10(2)8-15-11(7-14(16)17)9-18-13-6-4-3-5-12(13)15/h3-6,11H,1,7-9H2,2H3,(H,16,17).
What are the key properties of 2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid?
2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid has a molecular weight of 263.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzothiazin-3-yl]acetic acid is sourced from PubChem (CID 82363868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).