(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide

C27H23ClN2O2S — CID 92657090

About (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide

(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide (PubChem CID 92657090) has the molecular formula C27H23ClN2O2S and a molecular weight of 475.01 g/mol. Its IUPAC name is (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92657090
• Molecular Formula: C27H23ClN2O2S
• Molecular Weight: 475.01 g/mol
• Exact Mass: 474.12
• IUPAC Name: (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
• SMILES: CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc21
• InChI: InChI=1S/C27H23ClN2O2S/c1-30-23-16-19(26(31)29-22-11-5-8-18-7-2-3-10-21(18)22)12-13-24(23)33-25(27(30)32)15-17-6-4-9-20(28)14-17/h2-4,6-7,9-10,12-16,22H,5,8,11H2,1H3,(H,29,31)/b25-15-/t22-/m0/s1
• InChIKey: SHYMBQVTKVRJFD-JOODZBNRSA-N
• XLogP: 6.26
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.01
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide (CID 92657090) is (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide is CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc21.

What is the InChIKey of (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide?

The InChIKey is SHYMBQVTKVRJFD-JOODZBNRSA-N. The full InChI is InChI=1S/C27H23ClN2O2S/c1-30-23-16-19(26(31)29-22-11-5-8-18-7-2-3-10-21(18)22)12-13-24(23)33-25(27(30)32)15-17-6-4-9-20(28)14-17/h2-4,6-7,9-10,12-16,22H,5,8,11H2,1H3,(H,29,31)/b25-15-/t22-/m0/s1.

What are the key properties of (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide?

(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide has a molecular weight of 475.01 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92657090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).