ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate

C26H31ClN2O4S — CID 14698584

IUPACethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)Sc2cc(Cl)ccc2N(CCN2CCCCC2)C1=O
InChIInChI=1S/C26H31ClN2O4S/c1-3-33-25(31)26(18-19-8-7-9-21(16-19)32-2)24(30)29(15-14-28-12-5-4-6-13-28)22-11-10-20(27)17-23(22)34-26/h7-11,16-17H,3-6,12-15,18H2,1-2H3
InChIKeyARHAPUGSPJBMBT-UHFFFAOYSA-N
MW503.06 g/mol
LogP4.82
Rot. Bonds8

About ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate

ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate (PubChem CID 14698584) has the molecular formula C26H31ClN2O4S and a molecular weight of 503.06 g/mol. Its IUPAC name is ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate
PubChem CID14698584
Molecular FormulaC26H31ClN2O4S
Molecular Weight503.06 g/mol
Exact Mass502.17
IUPAC Nameethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(OC)c2)Sc2cc(Cl)ccc2N(CCN2CCCCC2)C1=O
InChIInChI=1S/C26H31ClN2O4S/c1-3-33-25(31)26(18-19-8-7-9-21(16-19)32-2)24(30)29(15-14-28-12-5-4-6-13-28)22-11-10-20(27)17-23(22)34-26/h7-11,16-17H,3-6,12-15,18H2,1-2H3
InChIKeyARHAPUGSPJBMBT-UHFFFAOYSA-N
XLogP4.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.06
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate (CID 14698584) is ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1(Cc2cccc(OC)c2)Sc2cc(Cl)ccc2N(CCN2CCCCC2)C1=O.
What is the InChIKey of ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate?
The InChIKey is ARHAPUGSPJBMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4S/c1-3-33-25(31)26(18-19-8-7-9-21(16-19)32-2)24(30)29(15-14-28-12-5-4-6-13-28)22-11-10-20(27)17-23(22)34-26/h7-11,16-17H,3-6,12-15,18H2,1-2H3.
What are the key properties of ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate?
ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate has a molecular weight of 503.06 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-[(3-methoxyphenyl)methyl]-3-oxo-4-(2-piperidin-1-ylethyl)-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 14698584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).