5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol

C36H52ClNO7S — CID 89494904

About 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol

5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol (PubChem CID 89494904) has the molecular formula C36H52ClNO7S and a molecular weight of 678.33 g/mol. Its IUPAC name is 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol.

Molecular Properties

• Compound Name: 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
• PubChem CID: 89494904
• Molecular Formula: C36H52ClNO7S
• Molecular Weight: 678.33 g/mol
• Exact Mass: 677.32
• IUPAC Name: 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
• SMILES: CCCCOC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2O)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C36H52ClNO7S/c1-5-9-15-40-24-30-34(42-16-10-6-2)36(44-18-12-8-4)35(43-17-11-7-3)33(45-30)26-20-25(27(37)22-28(26)39)21-32-38-23-31(46-32)29-14-13-19-41-29/h13-14,19-20,22-23,30,33-36,39H,5-12,15-18,21,24H2,1-4H3/t30-,33+,34-,35?,36+/m1/s1
• InChIKey: LHRKSLHTAUCIQJ-KTOBCJQNSA-N
• XLogP: 9.17
• TPSA: 92.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.33
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?

The IUPAC name of 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol (CID 89494904) is 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol.

What is the SMILES notation for 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?

The canonical SMILES for 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol is CCCCOC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2O)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.

What is the InChIKey of 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?

The InChIKey is LHRKSLHTAUCIQJ-KTOBCJQNSA-N. The full InChI is InChI=1S/C36H52ClNO7S/c1-5-9-15-40-24-30-34(42-16-10-6-2)36(44-18-12-8-4)35(43-17-11-7-3)33(45-30)26-20-25(27(37)22-28(26)39)21-32-38-23-31(46-32)29-14-13-19-41-29/h13-14,19-20,22-23,30,33-36,39H,5-12,15-18,21,24H2,1-4H3/t30-,33+,34-,35?,36+/m1/s1.

What are the key properties of 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?

5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol has a molecular weight of 678.33 g/mol, XLogP of 9.17, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol is sourced from PubChem (CID 89494904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).