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

C27H25BrN4O2S2 — CID 6129212

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

N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 6129212) has the molecular formula C27H25BrN4O2S2 and a molecular weight of 581.56 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)ethylideneamino]-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)-1-(4-bromophenyl)ethylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 6129212
• Molecular Formula: C27H25BrN4O2S2
• Molecular Weight: 581.56 g/mol
• Exact Mass: 580.06
• IUPAC Name: N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: C/C(=N\NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3)c1ccc(Br)cc1
• InChI: InChI=1S/C27H25BrN4O2S2/c1-16-7-13-20(14-8-16)32-26(34)24-21-5-3-4-6-22(21)36-25(24)29-27(32)35-15-23(33)31-30-17(2)18-9-11-19(28)12-10-18/h7-14H,3-6,15H2,1-2H3,(H,31,33)/b30-17+
• InChIKey: SIDJPCKBJBRXPC-OCSSWDANSA-N
• XLogP: 6.03
• 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	581.56
LogP ≤ 5	6.03
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)-1-(4-bromophenyl)ethylideneamino]-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)-1-(4-bromophenyl)ethylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 6129212) is N-[(E)-1-(4-bromophenyl)ethylideneamino]-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)-1-(4-bromophenyl)ethylideneamino]-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)-1-(4-bromophenyl)ethylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is C/C(=N\NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3)c1ccc(Br)cc1.

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

The InChIKey is SIDJPCKBJBRXPC-OCSSWDANSA-N. The full InChI is InChI=1S/C27H25BrN4O2S2/c1-16-7-13-20(14-8-16)32-26(34)24-21-5-3-4-6-22(21)36-25(24)29-27(32)35-15-23(33)31-30-17(2)18-9-11-19(28)12-10-18/h7-14H,3-6,15H2,1-2H3,(H,31,33)/b30-17+.

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

N-[(E)-1-(4-bromophenyl)ethylideneamino]-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 581.56 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-bromophenyl)ethylideneamino]-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 6129212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).