[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate

C25H28ClNO7S2 — CID 54769755

About [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate

[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate (PubChem CID 54769755) has the molecular formula C25H28ClNO7S2 and a molecular weight of 554.09 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate
• PubChem CID: 54769755
• Molecular Formula: C25H28ClNO7S2
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.10
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate
• SMILES: CCCCCOC(=O)O[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C25H28ClNO7S2/c1-2-3-4-8-32-25(31)34-24-22(30)20(28)21(29)23(33-24)14-5-6-17(26)16(10-14)11-19-27-12-18(36-19)15-7-9-35-13-15/h5-7,9-10,12-13,20-24,28-30H,2-4,8,11H2,1H3/t20-,21-,22+,23+,24-/m1/s1
• InChIKey: LIFLECWAQSLRDR-URYYLNOGSA-N
• XLogP: 4.94
• TPSA: 118.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate (CID 54769755) is [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate is CCCCCOC(=O)O[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate?

The InChIKey is LIFLECWAQSLRDR-URYYLNOGSA-N. The full InChI is InChI=1S/C25H28ClNO7S2/c1-2-3-4-8-32-25(31)34-24-22(30)20(28)21(29)23(33-24)14-5-6-17(26)16(10-14)11-19-27-12-18(36-19)15-7-9-35-13-15/h5-7,9-10,12-13,20-24,28-30H,2-4,8,11H2,1H3/t20-,21-,22+,23+,24-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate?

[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate has a molecular weight of 554.09 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate is sourced from PubChem (CID 54769755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).