N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide

C24H18I2N4O3S — CID 137060126

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

N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide (PubChem CID 137060126) has the molecular formula C24H18I2N4O3S and a molecular weight of 696.31 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
• PubChem CID: 137060126
• Molecular Formula: C24H18I2N4O3S
• Molecular Weight: 696.31 g/mol
• Exact Mass: 695.92
• IUPAC Name: N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
• SMILES: O=C(N/N=C\c1cc(I)c(O)c(I)c1)c1ccc(-n2cnc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C24H18I2N4O3S/c25-17-9-13(10-18(26)21(17)31)11-28-29-22(32)14-5-7-15(8-6-14)30-12-27-23-20(24(30)33)16-3-1-2-4-19(16)34-23/h5-12,31H,1-4H2,(H,29,32)/b28-11-
• InChIKey: JKNBUBGNKMQDRQ-FXMZOFOKSA-N
• XLogP: 5.00
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.31
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide (CID 137060126) is N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide.

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

The canonical SMILES for N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide is O=C(N/N=C\c1cc(I)c(O)c(I)c1)c1ccc(-n2cnc3sc4c(c3c2=O)CCCC4)cc1.

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

The InChIKey is JKNBUBGNKMQDRQ-FXMZOFOKSA-N. The full InChI is InChI=1S/C24H18I2N4O3S/c25-17-9-13(10-18(26)21(17)31)11-28-29-22(32)14-5-7-15(8-6-14)30-12-27-23-20(24(30)33)16-3-1-2-4-19(16)34-23/h5-12,31H,1-4H2,(H,29,32)/b28-11-.

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

N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide has a molecular weight of 696.31 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 137060126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).