N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine

C18H18N4OS2 — CID 123375991

About N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine

N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine (PubChem CID 123375991) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine.

Molecular Properties

• Compound Name: N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine
• PubChem CID: 123375991
• Molecular Formula: C18H18N4OS2
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.09
• IUPAC Name: N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine
• SMILES: CCON=C1CCCc2sc(-c3sc(-c4cccnc4)nc3C)nc21
• InChI: InChI=1S/C18H18N4OS2/c1-3-23-22-13-7-4-8-14-15(13)21-18(24-14)16-11(2)20-17(25-16)12-6-5-9-19-10-12/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: OWGDOKCGJKSBLI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 60.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.50
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine?

The IUPAC name of N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine (CID 123375991) is N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine.

What is the SMILES notation for N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine?

The canonical SMILES for N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine is CCON=C1CCCc2sc(-c3sc(-c4cccnc4)nc3C)nc21.

What is the InChIKey of N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine?

The InChIKey is OWGDOKCGJKSBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-3-23-22-13-7-4-8-14-15(13)21-18(24-14)16-11(2)20-17(25-16)12-6-5-9-19-10-12/h5-6,9-10H,3-4,7-8H2,1-2H3.

What are the key properties of N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine?

N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine has a molecular weight of 370.50 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine is sourced from PubChem (CID 123375991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).