(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide

C34H30N2O2S — CID 6034330

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

(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide (PubChem CID 6034330) has the molecular formula C34H30N2O2S and a molecular weight of 530.69 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide
• PubChem CID: 6034330
• Molecular Formula: C34H30N2O2S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.20
• IUPAC Name: (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)NC4CCCc5ccccc54)cc32)c1
• InChI: InChI=1S/C34H30N2O2S/c1-23-9-7-12-25(19-23)22-36-30-21-27(33(37)35-29-16-8-14-26-13-5-6-15-28(26)29)17-18-31(30)39-32(34(36)38)20-24-10-3-2-4-11-24/h2-7,9-13,15,17-21,29H,8,14,16,22H2,1H3,(H,35,37)/b32-20-
• InChIKey: PMQUGGYPUBJSMX-RGXNXFOYSA-N
• XLogP: 7.48
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	7.48
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-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide (CID 6034330) is (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide is Cc1cccc(CN2C(=O)/C(=C/c3ccccc3)Sc3ccc(C(=O)NC4CCCc5ccccc54)cc32)c1.

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

The InChIKey is PMQUGGYPUBJSMX-RGXNXFOYSA-N. The full InChI is InChI=1S/C34H30N2O2S/c1-23-9-7-12-25(19-23)22-36-30-21-27(33(37)35-29-16-8-14-26-13-5-6-15-28(26)29)17-18-31(30)39-32(34(36)38)20-24-10-3-2-4-11-24/h2-7,9-13,15,17-21,29H,8,14,16,22H2,1H3,(H,35,37)/b32-20-.

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

(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 530.69 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6034330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).