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

C25H21BrN4O3S2 — CID 135628088

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

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135628088) has the molecular formula C25H21BrN4O3S2 and a molecular weight of 569.51 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 135628088
• Molecular Formula: C25H21BrN4O3S2
• Molecular Weight: 569.51 g/mol
• Exact Mass: 568.02
• IUPAC Name: N-[(E)-(5-bromo-2-hydroxyphenyl)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/c1cc(Br)ccc1O
• InChI: InChI=1S/C25H21BrN4O3S2/c26-16-10-11-19(31)15(12-16)13-27-29-21(32)14-34-25-28-23-22(18-8-4-5-9-20(18)35-23)24(33)30(25)17-6-2-1-3-7-17/h1-3,6-7,10-13,31H,4-5,8-9,14H2,(H,29,32)/b27-13+
• InChIKey: UZFBTPSTTYEQAS-UVHMKAGCSA-N
• XLogP: 5.04
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(5-bromo-2-hydroxyphenyl)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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135628088) is N-[(E)-(5-bromo-2-hydroxyphenyl)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)-(5-bromo-2-hydroxyphenyl)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)-(5-bromo-2-hydroxyphenyl)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/c1cc(Br)ccc1O.

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

The InChIKey is UZFBTPSTTYEQAS-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H21BrN4O3S2/c26-16-10-11-19(31)15(12-16)13-27-29-21(32)14-34-25-28-23-22(18-8-4-5-9-20(18)35-23)24(33)30(25)17-6-2-1-3-7-17/h1-3,6-7,10-13,31H,4-5,8-9,14H2,(H,29,32)/b27-13+.

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

N-[(E)-(5-bromo-2-hydroxyphenyl)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 569.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromo-2-hydroxyphenyl)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 135628088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).