2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol

C17H14Cl2N4OS — CID 135437719

About 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol

2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol (PubChem CID 135437719) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol.

Molecular Properties

• Compound Name: 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
• PubChem CID: 135437719
• Molecular Formula: C17H14Cl2N4OS
• Molecular Weight: 393.30 g/mol
• Exact Mass: 392.03
• IUPAC Name: 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
• SMILES: Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ncnc2sc3c(c12)CCCC3
• InChI: InChI=1S/C17H14Cl2N4OS/c18-10-5-9(15(24)12(19)6-10)7-22-23-16-14-11-3-1-2-4-13(11)25-17(14)21-8-20-16/h5-8,24H,1-4H2,(H,20,21,23)/b22-7+
• InChIKey: MHNMUYLLTIZKIE-QPJQQBGISA-N
• XLogP: 5.03
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.30
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol?

The IUPAC name of 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol (CID 135437719) is 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol.

What is the SMILES notation for 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol?

The canonical SMILES for 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol is Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ncnc2sc3c(c12)CCCC3.

What is the InChIKey of 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol?

The InChIKey is MHNMUYLLTIZKIE-QPJQQBGISA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c18-10-5-9(15(24)12(19)6-10)7-22-23-16-14-11-3-1-2-4-13(11)25-17(14)21-8-20-16/h5-8,24H,1-4H2,(H,20,21,23)/b22-7+.

What are the key properties of 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol?

2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol has a molecular weight of 393.30 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-6-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 135437719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).