N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

C20H19N5O5S — CID 4150476

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

N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 4150476) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 4150476
• Molecular Formula: C20H19N5O5S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.11
• IUPAC Name: N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: CC1CCc2c(sc3ncn(CC(=O)NN=Cc4ccc(O)c([N+](=O)[O-])c4)c(=O)c23)C1
• InChI: InChI=1S/C20H19N5O5S/c1-11-2-4-13-16(6-11)31-19-18(13)20(28)24(10-21-19)9-17(27)23-22-8-12-3-5-15(26)14(7-12)25(29)30/h3,5,7-8,10-11,26H,2,4,6,9H2,1H3,(H,23,27)
• InChIKey: KFJFYZQBWCELEZ-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 139.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?

The IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 4150476) is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

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

The canonical SMILES for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is CC1CCc2c(sc3ncn(CC(=O)NN=Cc4ccc(O)c([N+](=O)[O-])c4)c(=O)c23)C1.

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

The InChIKey is KFJFYZQBWCELEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c1-11-2-4-13-16(6-11)31-19-18(13)20(28)24(10-21-19)9-17(27)23-22-8-12-3-5-15(26)14(7-12)25(29)30/h3,5,7-8,10-11,26H,2,4,6,9H2,1H3,(H,23,27).

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

N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 441.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 4150476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).