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

C30H30ClN3O2S — CID 92906948

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

(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]-1,4-benzothiazine-6-carboxamide (PubChem CID 92906948) has the molecular formula C30H30ClN3O2S and a molecular weight of 532.11 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92906948
• Molecular Formula: C30H30ClN3O2S
• Molecular Weight: 532.11 g/mol
• Exact Mass: 531.17
• IUPAC Name: (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]-1,4-benzothiazine-6-carboxamide
• SMILES: C[C@@H](c1ccccc1)N1CC[C@@H](CNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccccc2Cl)S3)C1
• InChI: InChI=1S/C30H30ClN3O2S/c1-20(22-8-4-3-5-9-22)34-15-14-21(19-34)18-32-29(35)24-12-13-27-26(16-24)33(2)30(36)28(37-27)17-23-10-6-7-11-25(23)31/h3-13,16-17,20-21H,14-15,18-19H2,1-2H3,(H,32,35)/b28-17+/t20-,21-/m0/s1
• InChIKey: BNLCJXLASIINLB-RUDJBYLXSA-N
• XLogP: 6.26
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.11
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]-1,4-benzothiazine-6-carboxamide (CID 92906948) is (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]-1,4-benzothiazine-6-carboxamide is C[C@@H](c1ccccc1)N1CC[C@@H](CNC(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccccc2Cl)S3)C1.

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

The InChIKey is BNLCJXLASIINLB-RUDJBYLXSA-N. The full InChI is InChI=1S/C30H30ClN3O2S/c1-20(22-8-4-3-5-9-22)34-15-14-21(19-34)18-32-29(35)24-12-13-27-26(16-24)33(2)30(36)28(37-27)17-23-10-6-7-11-25(23)31/h3-13,16-17,20-21H,14-15,18-19H2,1-2H3,(H,32,35)/b28-17+/t20-,21-/m0/s1.

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

(2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]-1,4-benzothiazine-6-carboxamide has a molecular weight of 532.11 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-[[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methyl]-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92906948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).