4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine

C16H13BrF3N3OS3 — CID 91350432

About 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine

4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine (PubChem CID 91350432) has the molecular formula C16H13BrF3N3OS3 and a molecular weight of 496.40 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
• PubChem CID: 91350432
• Molecular Formula: C16H13BrF3N3OS3
• Molecular Weight: 496.40 g/mol
• Exact Mass: 494.94
• IUPAC Name: 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
• SMILES: CC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(-c2ccc(Br)s2)cs1
• InChI: InChI=1S/C16H13BrF3N3OS3/c1-9(10-3-5-13(21-7-10)16(18,19)20)27(2,24)23-15-22-11(8-25-15)12-4-6-14(17)26-12/h3-8H,1-2H3,(H,22,23,24)
• InChIKey: FVSUPFSEDZFEBN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.40
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine?

The IUPAC name of 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine (CID 91350432) is 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine is CC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(-c2ccc(Br)s2)cs1.

What is the InChIKey of 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine?

The InChIKey is FVSUPFSEDZFEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N3OS3/c1-9(10-3-5-13(21-7-10)16(18,19)20)27(2,24)23-15-22-11(8-25-15)12-4-6-14(17)26-12/h3-8H,1-2H3,(H,22,23,24).

What are the key properties of 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine?

4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine has a molecular weight of 496.40 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 91350432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).