ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate

C25H28N2O2S — CID 166462720

IUPACethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate
SMILESCCOC(=O)C1CSC2=C(Nc3ccc(-c4ccccc4)cc3)CC(C)(C)CC2=N1
InChIInChI=1S/C25H28N2O2S/c1-4-29-24(28)22-16-30-23-20(14-25(2,3)15-21(23)27-22)26-19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,22,26H,4,14-16H2,1-3H3
InChIKeyXWYQSVBEPVHQBP-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.92
Rot. Bonds5

About ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate

ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate (PubChem CID 166462720) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate
PubChem CID166462720
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Nameethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate
SMILESCCOC(=O)C1CSC2=C(Nc3ccc(-c4ccccc4)cc3)CC(C)(C)CC2=N1
InChIInChI=1S/C25H28N2O2S/c1-4-29-24(28)22-16-30-23-20(14-25(2,3)15-21(23)27-22)26-19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,22,26H,4,14-16H2,1-3H3
InChIKeyXWYQSVBEPVHQBP-UHFFFAOYSA-N
XLogP5.92
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate (CID 166462720) is ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate is CCOC(=O)C1CSC2=C(Nc3ccc(-c4ccccc4)cc3)CC(C)(C)CC2=N1.
What is the InChIKey of ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate?
The InChIKey is XWYQSVBEPVHQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-4-29-24(28)22-16-30-23-20(14-25(2,3)15-21(23)27-22)26-19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,22,26H,4,14-16H2,1-3H3.
What are the key properties of ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate?
ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-8-(4-phenylanilino)-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylate is sourced from PubChem (CID 166462720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).