methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate

C12H13NO3S — CID 1490450

IUPACmethyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCCN1C(=O)CSc2ccc(C(=O)OC)cc21
InChIInChI=1S/C12H13NO3S/c1-3-13-9-6-8(12(15)16-2)4-5-10(9)17-7-11(13)14/h4-6H,3,7H2,1-2H3
InChIKeyYZEQTRBFWIQGJF-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.93
Rot. Bonds2

About methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate

methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate (PubChem CID 1490450) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate
PubChem CID1490450
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Namemethyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCCN1C(=O)CSc2ccc(C(=O)OC)cc21
InChIInChI=1S/C12H13NO3S/c1-3-13-9-6-8(12(15)16-2)4-5-10(9)17-7-11(13)14/h4-6H,3,7H2,1-2H3
InChIKeyYZEQTRBFWIQGJF-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
Ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4083983
10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986
10-Methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 3459174
methyl 3-oxo-2-piperidin-1-yl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 3240502
3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid
CID 3240735
methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
CID 3242193
Methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-3-nitrobenzoate
CID 3635322
Methyl 2-(dipropylamino)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 4083996
Methyl 10-[2-(ethyl-3-methylanilino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepine-8-carboxylate
CID 16028814

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate (CID 1490450) is methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate is CCN1C(=O)CSc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate?
The InChIKey is YZEQTRBFWIQGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-3-13-9-6-8(12(15)16-2)4-5-10(9)17-7-11(13)14/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate?
methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3-oxo-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 1490450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).