2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate

C62H69ClN4O8S2 — CID 161324765

About 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate

2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate (PubChem CID 161324765) has the molecular formula C62H69ClN4O8S2 and a molecular weight of 1097.84 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate
• PubChem CID: 161324765
• Molecular Formula: C62H69ClN4O8S2
• Molecular Weight: 1097.84 g/mol
• Exact Mass: 1096.42
• IUPAC Name: 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate
• SMILES: CCCC(CCC)c1ccc(COc2ccc(-c3csc(CCl)n3)cc2)cc1.CCCC(CCC)c1ccc(COc2ccc(-c3csc(COc4cncc(C(=O)OC)c4)n3)cc2)cc1.COC(=O)c1cncc(O)c1
• InChI: InChI=1S/C31H34N2O4S.C24H28ClNOS.C7H7NO3/c1-4-6-23(7-5-2)24-10-8-22(9-11-24)19-36-27-14-12-25(13-15-27)29-21-38-30(33-29)20-37-28-16-26(17-32-18-28)31(34)35-3;1-3-5-19(6-4-2)20-9-7-18(8-10-20)16-27-22-13-11-21(12-14-22)23-17-28-24(15-25)26-23;1-11-7(10)5-2-6(9)4-8-3-5/h8-18,21,23H,4-7,19-20H2,1-3H3;7-14,17,19H,3-6,15-16H2,1-2H3;2-4,9H,1H3
• InChIKey: VKPVPMCJLJCXHB-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 152.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.84
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate?

The IUPAC name of 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate (CID 161324765) is 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate.

What is the SMILES notation for 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate?

The canonical SMILES for 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate is CCCC(CCC)c1ccc(COc2ccc(-c3csc(CCl)n3)cc2)cc1.CCCC(CCC)c1ccc(COc2ccc(-c3csc(COc4cncc(C(=O)OC)c4)n3)cc2)cc1.COC(=O)c1cncc(O)c1.

What is the InChIKey of 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate?

The InChIKey is VKPVPMCJLJCXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S.C24H28ClNOS.C7H7NO3/c1-4-6-23(7-5-2)24-10-8-22(9-11-24)19-36-27-14-12-25(13-15-27)29-21-38-30(33-29)20-37-28-16-26(17-32-18-28)31(34)35-3;1-3-5-19(6-4-2)20-9-7-18(8-10-20)16-27-22-13-11-21(12-14-22)23-17-28-24(15-25)26-23;1-11-7(10)5-2-6(9)4-8-3-5/h8-18,21,23H,4-7,19-20H2,1-3H3;7-14,17,19H,3-6,15-16H2,1-2H3;2-4,9H,1H3.

What are the key properties of 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate?

2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate has a molecular weight of 1097.84 g/mol, XLogP of 16.22, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate is sourced from PubChem (CID 161324765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).