4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine

C25H27N5O2S2 — CID 145105195

About 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine

4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine (PubChem CID 145105195) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
• PubChem CID: 145105195
• Molecular Formula: C25H27N5O2S2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.16
• IUPAC Name: 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
• SMILES: C=C/C(=C\C=C/C)COc1cccc(COc2nc(-c3csc(NC4=NCCCN4)n3)cs2)c1
• InChI: InChI=1S/C25H27N5O2S2/c1-3-5-8-18(4-2)14-31-20-10-6-9-19(13-20)15-32-25-29-22(17-34-25)21-16-33-24(28-21)30-23-26-11-7-12-27-23/h3-6,8-10,13,16-17H,2,7,11-12,14-15H2,1H3,(H2,26,27,28,30)/b5-3-,18-8+
• InChIKey: DIMBADVVBXJTLU-GGEFMTJLSA-N
• XLogP: 5.67
• TPSA: 80.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

The IUPAC name of 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine (CID 145105195) is 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

The canonical SMILES for 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine is C=C/C(=C\C=C/C)COc1cccc(COc2nc(-c3csc(NC4=NCCCN4)n3)cs2)c1.

What is the InChIKey of 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

The InChIKey is DIMBADVVBXJTLU-GGEFMTJLSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-3-5-8-18(4-2)14-31-20-10-6-9-19(13-20)15-32-25-29-22(17-34-25)21-16-33-24(28-21)30-23-26-11-7-12-27-23/h3-6,8-10,13,16-17H,2,7,11-12,14-15H2,1H3,(H2,26,27,28,30)/b5-3-,18-8+.

What are the key properties of 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine?

4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine has a molecular weight of 493.66 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]phenyl]methoxy]-1,3-thiazol-4-yl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 145105195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).