2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid

C13H17NO4S — CID 106793536

IUPAC2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
SMILESCOc1cc(CN2CCS(=O)CC2)ccc1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-18-12-8-10(2-3-11(12)13(15)16)9-14-4-6-19(17)7-5-14/h2-3,8H,4-7,9H2,1H3,(H,15,16)
InChIKeyJMKQURPUGLTRFR-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.96
Rot. Bonds4

About 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid

2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid (PubChem CID 106793536) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
PubChem CID106793536
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
SMILESCOc1cc(CN2CCS(=O)CC2)ccc1C(=O)O
InChIInChI=1S/C13H17NO4S/c1-18-12-8-10(2-3-11(12)13(15)16)9-14-4-6-19(17)7-5-14/h2-3,8H,4-7,9H2,1H3,(H,15,16)
InChIKeyJMKQURPUGLTRFR-UHFFFAOYSA-N
XLogP0.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic 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-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982082
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 106790715
4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
CID 106793597
2,6-dimethoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82981697
4-ethyl-2-methoxybenzoic acid
CID 18687349
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-methoxybenzoic acid
CID 106793672
2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 19039530
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid (CID 106793536) is 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid is COc1cc(CN2CCS(=O)CC2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
The InChIKey is JMKQURPUGLTRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-12-8-10(2-3-11(12)13(15)16)9-14-4-6-19(17)7-5-14/h2-3,8H,4-7,9H2,1H3,(H,15,16).
What are the key properties of 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid?
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid is sourced from PubChem (CID 106793536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).