ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate

C12H12ClNO3S — CID 10541162

IUPACethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(C)Sc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C12H12ClNO3S/c1-3-17-11(16)12(2)10(15)14-8-5-4-7(13)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyPQVGHJDUTMYPDG-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.71
Rot. Bonds2

About ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate

ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 10541162) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate
PubChem CID10541162
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Nameethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(C)Sc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C12H12ClNO3S/c1-3-17-11(16)12(2)10(15)14-8-5-4-7(13)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyPQVGHJDUTMYPDG-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate
CID 116994645
N-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769204
ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate
CID 75769219
ethyl 6-chloro-7b-cyclohexyl-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate
CID 15959187
3-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84641670
diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate
CID 71483490
2-(7-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2-ethoxyphenyl)acetamide
CID 23994290
ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate
CID 59778158
6-chloro-3,4-dihydro-1H-quinolin-2-one;ethyl acetate
CID 161287321
5-chloro-3-ethyl-3-hydroxy-1H-indol-2-one
CID 159617645
1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one
CID 71613379

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate (CID 10541162) is ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1(C)Sc2cc(Cl)ccc2NC1=O.
What is the InChIKey of ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is PQVGHJDUTMYPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-3-17-11(16)12(2)10(15)14-8-5-4-7(13)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 285.75 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 10541162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).