(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C25H22N2O2S2 — CID 6256870

About (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 6256870) has the molecular formula C25H22N2O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 6256870
• Molecular Formula: C25H22N2O2S2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.11
• IUPAC Name: (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: CSc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)cc1
• InChI: InChI=1S/C25H22N2O2S2/c1-30-20-10-7-17(8-11-20)13-14-26-24(28)19-9-12-22-21(16-19)27-25(29)23(31-22)15-18-5-3-2-4-6-18/h2-12,15-16H,13-14H2,1H3,(H,26,28)(H,27,29)/b23-15-
• InChIKey: GNTMNBIHROXJCZ-HAHDFKILSA-N
• XLogP: 5.47
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
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 (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 6256870) is (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CSc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)cc1.

What is the InChIKey of (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is GNTMNBIHROXJCZ-HAHDFKILSA-N. The full InChI is InChI=1S/C25H22N2O2S2/c1-30-20-10-7-17(8-11-20)13-14-26-24(28)19-9-12-22-21(16-19)27-25(29)23(31-22)15-18-5-3-2-4-6-18/h2-12,15-16H,13-14H2,1H3,(H,26,28)(H,27,29)/b23-15-.

What are the key properties of (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6256870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).