3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C25H19BrClN3O4S — CID 3622448

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3622448) has the molecular formula C25H19BrClN3O4S and a molecular weight of 572.87 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3622448
• Molecular Formula: C25H19BrClN3O4S
• Molecular Weight: 572.87 g/mol
• Exact Mass: 571.00
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: O=C(Nc1ccc(Br)cc1)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(Cl)c2)S1
• InChI: InChI=1S/C25H19BrClN3O4S/c26-16-5-7-18(8-6-16)28-24(32)22-12-23(31)30(13-15-4-9-20-21(10-15)34-14-33-20)25(35-22)29-19-3-1-2-17(27)11-19/h1-11,22H,12-14H2,(H,28,32)/b29-25-
• InChIKey: NXYBPRNKLNPIAC-GNVQSUKOSA-N
• XLogP: 5.99
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.87
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3622448) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(Br)cc1)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(Cl)c2)S1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is NXYBPRNKLNPIAC-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H19BrClN3O4S/c26-16-5-7-18(8-6-16)28-24(32)22-12-23(31)30(13-15-4-9-20-21(10-15)34-14-33-20)25(35-22)29-19-3-1-2-17(27)11-19/h1-11,22H,12-14H2,(H,28,32)/b29-25-.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 572.87 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3622448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).