[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C16H20N2O4S — CID 7292036

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C16H20N2O4S/c1-10(2)5-6-17-14(19)8-22-16(21)11-3-4-13-12(7-11)18-15(20)9-23-13/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyURKMNAJGBYCUIS-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.05
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 7292036) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID7292036
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C16H20N2O4S/c1-10(2)5-6-17-14(19)8-22-16(21)11-3-4-13-12(7-11)18-15(20)9-23-13/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyURKMNAJGBYCUIS-UHFFFAOYSA-N
XLogP2.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46606770
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16592378
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505941
[2-(3-acetylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506067
[2-(butylamino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848279
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7520482
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505925
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292162
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292002
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563151

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 7292036) is [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC(C)CCNC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is URKMNAJGBYCUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-10(2)5-6-17-14(19)8-22-16(21)11-3-4-13-12(7-11)18-15(20)9-23-13/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 7292036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).