2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

C27H34ClN3O3S — CID 4052639

About 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 4052639) has the molecular formula C27H34ClN3O3S and a molecular weight of 516.11 g/mol. Its IUPAC name is 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 4052639
• Molecular Formula: C27H34ClN3O3S
• Molecular Weight: 516.11 g/mol
• Exact Mass: 515.20
• IUPAC Name: 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
• SMILES: CCCCCCCN1C(=O)CC(C(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1cccc(Cl)c1
• InChI: InChI=1S/C27H34ClN3O3S/c1-3-5-6-7-8-16-31-25(32)19-24(35-27(31)30-22-11-9-10-20(28)18-22)26(33)29-21-12-14-23(15-13-21)34-17-4-2/h9-15,18,24H,3-8,16-17,19H2,1-2H3,(H,29,33)/b30-27-
• InChIKey: FOTZMNCPDNRCCM-IKPAITLHSA-N
• XLogP: 7.06
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.11
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 4052639) is 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCCCCCN1C(=O)CC(C(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1cccc(Cl)c1.

What is the InChIKey of 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?

The InChIKey is FOTZMNCPDNRCCM-IKPAITLHSA-N. The full InChI is InChI=1S/C27H34ClN3O3S/c1-3-5-6-7-8-16-31-25(32)19-24(35-27(31)30-22-11-9-10-20(28)18-22)26(33)29-21-12-14-23(15-13-21)34-17-4-2/h9-15,18,24H,3-8,16-17,19H2,1-2H3,(H,29,33)/b30-27-.

What are the key properties of 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?

2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 516.11 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4052639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).