ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C22H25N3O4S — CID 5086038

IUPACethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C(N1CCN(c3ccc(OC)cc3)CC1)S2
InChIInChI=1S/C22H25N3O4S/c1-3-29-22(27)15-4-9-19-18(14-15)23-20(26)21(30-19)25-12-10-24(11-13-25)16-5-7-17(28-2)8-6-16/h4-9,14,21H,3,10-13H2,1-2H3,(H,23,26)
InChIKeySVKIQVIXDVLDMJ-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.06
Rot. Bonds5

About ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 5086038) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID5086038
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C(N1CCN(c3ccc(OC)cc3)CC1)S2
InChIInChI=1S/C22H25N3O4S/c1-3-29-22(27)15-4-9-19-18(14-15)23-20(26)21(30-19)25-12-10-24(11-13-25)16-5-7-17(28-2)8-6-16/h4-9,14,21H,3,10-13H2,1-2H3,(H,23,26)
InChIKeySVKIQVIXDVLDMJ-UHFFFAOYSA-N
XLogP3.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 5086038) is ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C(N1CCN(c3ccc(OC)cc3)CC1)S2.
What is the InChIKey of ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is SVKIQVIXDVLDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-29-22(27)15-4-9-19-18(14-15)23-20(26)21(30-19)25-12-10-24(11-13-25)16-5-7-17(28-2)8-6-16/h4-9,14,21H,3,10-13H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 5086038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).