ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate

C16H22N2O3S — CID 619280

IUPACethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(N(CC)CC)Sc2cc(C)ccc2NC1=O
InChIInChI=1S/C16H22N2O3S/c1-5-18(6-2)16(15(20)21-7-3)14(19)17-12-9-8-11(4)10-13(12)22-16/h8-10H,5-7H2,1-4H3,(H,17,19)
InChIKeyDGOYFIDOIXRNRT-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.64
Rot. Bonds5

About ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate

ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 619280) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate
PubChem CID619280
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nameethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(N(CC)CC)Sc2cc(C)ccc2NC1=O
InChIInChI=1S/C16H22N2O3S/c1-5-18(6-2)16(15(20)21-7-3)14(19)17-12-9-8-11(4)10-13(12)22-16/h8-10H,5-7H2,1-4H3,(H,17,19)
InChIKeyDGOYFIDOIXRNRT-UHFFFAOYSA-N
XLogP2.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate (CID 619280) is ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1(N(CC)CC)Sc2cc(C)ccc2NC1=O.
What is the InChIKey of ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is DGOYFIDOIXRNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-5-18(6-2)16(15(20)21-7-3)14(19)17-12-9-8-11(4)10-13(12)22-16/h8-10H,5-7H2,1-4H3,(H,17,19).
What are the key properties of ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethylamino)-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 619280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).