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

C25H20Cl2N4O2S2 — CID 6879719

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

N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 6879719) has the molecular formula C25H20Cl2N4O2S2 and a molecular weight of 543.50 g/mol. Its IUPAC name is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-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-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 6879719
• Molecular Formula: C25H20Cl2N4O2S2
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.04
• IUPAC Name: N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H20Cl2N4O2S2/c26-18-11-10-15(12-19(18)27)13-28-30-21(32)14-34-25-29-23-22(17-8-4-5-9-20(17)35-23)24(33)31(25)16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,30,32)/b28-13+
• InChIKey: XWYVYYOKIASQGR-XODNFHPESA-N
• XLogP: 5.88
• 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	543.50
LogP ≤ 5	5.88
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)-(3,4-dichlorophenyl)methylideneamino]-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-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 6879719) is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-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-[(E)-(3,4-dichlorophenyl)methylideneamino]-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-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccc(Cl)c(Cl)c1.

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

The InChIKey is XWYVYYOKIASQGR-XODNFHPESA-N. The full InChI is InChI=1S/C25H20Cl2N4O2S2/c26-18-11-10-15(12-19(18)27)13-28-30-21(32)14-34-25-29-23-22(17-8-4-5-9-20(17)35-23)24(33)31(25)16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,30,32)/b28-13+.

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

N-[(E)-(3,4-dichlorophenyl)methylideneamino]-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 543.50 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-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 6879719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).