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

C27H24Cl2N4O3S2 — CID 4513261

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

N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 4513261) has the molecular formula C27H24Cl2N4O3S2 and a molecular weight of 587.55 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 4513261
• Molecular Formula: C27H24Cl2N4O3S2
• Molecular Weight: 587.55 g/mol
• Exact Mass: 586.07
• IUPAC Name: N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(Cl)c(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C27H24Cl2N4O3S2/c1-2-36-18-10-8-17(9-11-18)33-26(35)24-19-5-3-4-6-22(19)38-25(24)31-27(33)37-15-23(34)32-30-14-16-7-12-20(28)21(29)13-16/h7-14H,2-6,15H2,1H3,(H,32,34)
• InChIKey: WWUQMYGHUYCHAL-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	6.27
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-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 4513261) is N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(Cl)c(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1.

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

The InChIKey is WWUQMYGHUYCHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O3S2/c1-2-36-18-10-8-17(9-11-18)33-26(35)24-19-5-3-4-6-22(19)38-25(24)31-27(33)37-15-23(34)32-30-14-16-7-12-20(28)21(29)13-16/h7-14H,2-6,15H2,1H3,(H,32,34).

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

N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 587.55 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4513261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).