2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid

C13H17NO3S — CID 84640483

IUPAC2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
SMILESCOc1cccc2c1N(C)C(C)C(CC(=O)O)S2
InChIInChI=1S/C13H17NO3S/c1-8-11(7-12(15)16)18-10-6-4-5-9(17-3)13(10)14(8)2/h4-6,8,11H,7H2,1-3H3,(H,15,16)
InChIKeyPDUKRRFNELAXFK-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.47
Rot. Bonds3

About 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid

2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid (PubChem CID 84640483) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
PubChem CID84640483
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
SMILESCOc1cccc2c1N(C)C(C)C(CC(=O)O)S2
InChIInChI=1S/C13H17NO3S/c1-8-11(7-12(15)16)18-10-6-4-5-9(17-3)13(10)14(8)2/h4-6,8,11H,7H2,1-3H3,(H,15,16)
InChIKeyPDUKRRFNELAXFK-UHFFFAOYSA-N
XLogP2.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-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

2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
CID 84641689
2-(5-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
CID 84634945
2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
CID 84634947
(5-ethyl-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)methanol
CID 84628942
2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10478394
1-(5-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylmethanamine
CID 84629194
5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84636872
3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117199032
2-[2-(2-methoxyphenyl)cyclohexyl]acetic acid
CID 66651942
(3R)-3-hydroxy-7-methoxy-2-methyl-3H-isoindol-1-one
CID 820535
2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54498490
2-[1-(2,6-dimethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371256

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid?
The IUPAC name of 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid (CID 84640483) is 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid.
What is the SMILES notation for 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid?
The canonical SMILES for 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid is COc1cccc2c1N(C)C(C)C(CC(=O)O)S2.
What is the InChIKey of 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid?
The InChIKey is PDUKRRFNELAXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8-11(7-12(15)16)18-10-6-4-5-9(17-3)13(10)14(8)2/h4-6,8,11H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid?
2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid has a molecular weight of 267.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid is sourced from PubChem (CID 84640483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).