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

C26H23FN4O2S2 — CID 5142332

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

N-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 5142332) has the molecular formula C26H23FN4O2S2 and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 5142332
• Molecular Formula: C26H23FN4O2S2
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CC(=NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccc(F)cc1
• InChI: InChI=1S/C26H23FN4O2S2/c1-16(17-11-13-18(27)14-12-17)29-30-22(32)15-34-26-28-24-23(20-9-5-6-10-21(20)35-24)25(33)31(26)19-7-3-2-4-8-19/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,30,32)
• InChIKey: WJEYYBTXKUYKKT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.10
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-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 5142332) is N-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CC(=NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccc(F)cc1.

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

The InChIKey is WJEYYBTXKUYKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2S2/c1-16(17-11-13-18(27)14-12-17)29-30-22(32)15-34-26-28-24-23(20-9-5-6-10-21(20)35-24)25(33)31(26)19-7-3-2-4-8-19/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,30,32).

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

N-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 506.63 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 5142332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).