5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol

C27H29N5OS — CID 135838942

About 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol

5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135838942) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
• PubChem CID: 135838942
• Molecular Formula: C27H29N5OS
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.21
• IUPAC Name: 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
• SMILES: CCN(CC)c1ccc(C=Nn2c(-c3ccc(C)c(C)c3)cs/c2=N\c2cccnc2)c(O)c1
• InChI: InChI=1S/C27H29N5OS/c1-5-31(6-2)24-12-11-22(26(33)15-24)16-29-32-25(21-10-9-19(3)20(4)14-21)18-34-27(32)30-23-8-7-13-28-17-23/h7-18,33H,5-6H2,1-4H3/b29-16?,30-27-
• InChIKey: ZRJSJEVYKKBFRT-GTUFNBTISA-N
• XLogP: 5.89
• TPSA: 66.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?

The IUPAC name of 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135838942) is 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

What is the SMILES notation for 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?

The canonical SMILES for 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol is CCN(CC)c1ccc(C=Nn2c(-c3ccc(C)c(C)c3)cs/c2=N\c2cccnc2)c(O)c1.

What is the InChIKey of 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?

The InChIKey is ZRJSJEVYKKBFRT-GTUFNBTISA-N. The full InChI is InChI=1S/C27H29N5OS/c1-5-31(6-2)24-12-11-22(26(33)15-24)16-29-32-25(21-10-9-19(3)20(4)14-21)18-34-27(32)30-23-8-7-13-28-17-23/h7-18,33H,5-6H2,1-4H3/b29-16?,30-27-.

What are the key properties of 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol?

5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 471.63 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diethylamino)-2-[[4-(3,4-dimethylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135838942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).