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

C26H22BrFN4O3S2 — CID 5196300

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

N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5196300) has the molecular formula C26H22BrFN4O3S2 and a molecular weight of 601.52 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 5196300
• Molecular Formula: C26H22BrFN4O3S2
• Molecular Weight: 601.52 g/mol
• Exact Mass: 600.03
• IUPAC Name: N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NN=Cc3cc(Br)ccc3F)nc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C26H22BrFN4O3S2/c1-35-18-9-7-17(8-10-18)32-25(34)23-19-4-2-3-5-21(19)37-24(23)30-26(32)36-14-22(33)31-29-13-15-12-16(27)6-11-20(15)28/h6-13H,2-5,14H2,1H3,(H,31,33)
• InChIKey: LJLDPZBFIDIIKB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5196300) is N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)NN=Cc3cc(Br)ccc3F)nc3sc4c(c3c2=O)CCCC4)cc1.

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

The InChIKey is LJLDPZBFIDIIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O3S2/c1-35-18-9-7-17(8-10-18)32-25(34)23-19-4-2-3-5-21(19)37-24(23)30-26(32)36-14-22(33)31-29-13-15-12-16(27)6-11-20(15)28/h6-13H,2-5,14H2,1H3,(H,31,33).

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

N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 601.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5196300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).