butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C21H23NO4S — CID 142023234

IUPACbutyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)NC(=O)C(Cc1ccc(OC)cc1)S2
InChIInChI=1S/C21H23NO4S/c1-3-4-11-26-21(24)15-7-10-18-17(13-15)22-20(23)19(27-18)12-14-5-8-16(25-2)9-6-14/h5-10,13,19H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKeyQGSUWYCAVAFIED-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.31
Rot. Bonds7

About butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 142023234) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID142023234
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Namebutyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)NC(=O)C(Cc1ccc(OC)cc1)S2
InChIInChI=1S/C21H23NO4S/c1-3-4-11-26-21(24)15-7-10-18-17(13-15)22-20(23)19(27-18)12-14-5-8-16(25-2)9-6-14/h5-10,13,19H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKeyQGSUWYCAVAFIED-UHFFFAOYSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one
CID 11601366
2-(4-methoxyphenyl)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848552
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 24565890
icosyl 4-methoxybenzoate
CID 71438594
3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84640451
6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 84614787
2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16556306
2-hydrazinylidene-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135444860
2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride
CID 166899697
methyl 2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propyl]-1H-indole-6-carboxylate
CID 139924667
ethyl 4-[[2-(4-butylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]methyl]benzoate
CID 135501558
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 142023234) is butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is CCCCOC(=O)c1ccc2c(c1)NC(=O)C(Cc1ccc(OC)cc1)S2.
What is the InChIKey of butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is QGSUWYCAVAFIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-4-11-26-21(24)15-7-10-18-17(13-15)22-20(23)19(27-18)12-14-5-8-16(25-2)9-6-14/h5-10,13,19H,3-4,11-12H2,1-2H3,(H,22,23).
What are the key properties of butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 142023234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).