N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C26H22BrFN4O2S2 — CID 6869201

About N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 6869201) has the molecular formula C26H22BrFN4O2S2 and a molecular weight of 585.52 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 6869201
• Molecular Formula: C26H22BrFN4O2S2
• Molecular Weight: 585.52 g/mol
• Exact Mass: 584.04
• IUPAC Name: N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3F)nc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C26H22BrFN4O2S2/c1-15-6-9-18(10-7-15)32-25(34)23-19-4-2-3-5-21(19)36-24(23)30-26(32)35-14-22(33)31-29-13-16-12-17(27)8-11-20(16)28/h6-13H,2-5,14H2,1H3,(H,31,33)/b29-13+
• InChIKey: TWMPRQKKNCNNNF-VFLNYLIXSA-N
• XLogP: 5.78
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 6869201) is N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3F)nc3sc4c(c3c2=O)CCCC4)cc1.

What is the InChIKey of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is TWMPRQKKNCNNNF-VFLNYLIXSA-N. The full InChI is InChI=1S/C26H22BrFN4O2S2/c1-15-6-9-18(10-7-15)32-25(34)23-19-4-2-3-5-21(19)36-24(23)30-26(32)35-14-22(33)31-29-13-16-12-17(27)8-11-20(16)28/h6-13H,2-5,14H2,1H3,(H,31,33)/b29-13+.

What are the key properties of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 585.52 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6869201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).