5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide

C17H16BrClFN3O3S2 — CID 142420096

About 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide

5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142420096) has the molecular formula C17H16BrClFN3O3S2 and a molecular weight of 508.82 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 142420096
• Molecular Formula: C17H16BrClFN3O3S2
• Molecular Weight: 508.82 g/mol
• Exact Mass: 506.95
• IUPAC Name: 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide
• SMILES: C=CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(Br)s2)NS1(=O)=O
• InChI: InChI=1S/C17H16BrClFN3O3S2/c1-2-7-23-14(17(24)21-10-3-4-12(20)11(19)8-10)9-13(22-28(23,25)26)15-5-6-16(18)27-15/h2-6,8,13-14,22H,1,7,9H2,(H,21,24)
• InChIKey: GWEBYUPIRUGMNB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.82
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide (CID 142420096) is 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide is C=CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(Br)s2)NS1(=O)=O.

What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is GWEBYUPIRUGMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O3S2/c1-2-7-23-14(17(24)21-10-3-4-12(20)11(19)8-10)9-13(22-28(23,25)26)15-5-6-16(18)27-15/h2-6,8,13-14,22H,1,7,9H2,(H,21,24).

What are the key properties of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide?

5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 508.82 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142420096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).