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

C27H25ClN4O3S2 — CID 5157972

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

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide (PubChem CID 5157972) has the molecular formula C27H25ClN4O3S2 and a molecular weight of 553.11 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
• PubChem CID: 5157972
• Molecular Formula: C27H25ClN4O3S2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.11
• IUPAC Name: 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
• SMILES: CCC(=NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)c1ccc(O)cc1
• InChI: InChI=1S/C27H25ClN4O3S2/c1-2-21(16-7-13-19(33)14-8-16)30-31-23(34)15-36-27-29-25-24(20-5-3-4-6-22(20)37-25)26(35)32(27)18-11-9-17(28)10-12-18/h7-14,33H,2-6,15H2,1H3,(H,31,34)
• InChIKey: ZYPBCTCSEUQFAK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide?

The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide (CID 5157972) is 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide.

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

The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide is CCC(=NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)c1ccc(O)cc1.

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

The InChIKey is ZYPBCTCSEUQFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3S2/c1-2-21(16-7-13-19(33)14-8-16)30-31-23(34)15-36-27-29-25-24(20-5-3-4-6-22(20)37-25)26(35)32(27)18-11-9-17(28)10-12-18/h7-14,33H,2-6,15H2,1H3,(H,31,34).

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

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide has a molecular weight of 553.11 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide is sourced from PubChem (CID 5157972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).