2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole

C35H53ClN2O6S — CID 70819961

About 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole

2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole (PubChem CID 70819961) has the molecular formula C35H53ClN2O6S and a molecular weight of 665.34 g/mol. Its IUPAC name is 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole
• PubChem CID: 70819961
• Molecular Formula: C35H53ClN2O6S
• Molecular Weight: 665.34 g/mol
• Exact Mass: 664.33
• IUPAC Name: 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole
• SMILES: CCCCOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(C4=CCCO4)s3)c2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C35H53ClN2O6S/c1-5-9-17-39-24-29-32(41-18-10-6-2)34(43-20-12-8-4)33(42-19-11-7-3)31(44-29)25-15-16-27(36)26(22-25)23-30-37-38-35(45-30)28-14-13-21-40-28/h14-16,22,29,31-34H,5-13,17-21,23-24H2,1-4H3/t29-,31+,32-,33?,34+/m1/s1
• InChIKey: KXPNURMEKCRRAZ-NGIWIOSHSA-N
• XLogP: 8.36
• TPSA: 81.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.34
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
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 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole?

The IUPAC name of 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole (CID 70819961) is 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole.

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

The canonical SMILES for 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole is CCCCOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(C4=CCCO4)s3)c2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.

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

The InChIKey is KXPNURMEKCRRAZ-NGIWIOSHSA-N. The full InChI is InChI=1S/C35H53ClN2O6S/c1-5-9-17-39-24-29-32(41-18-10-6-2)34(43-20-12-8-4)33(42-19-11-7-3)31(44-29)25-15-16-27(36)26(22-25)23-30-37-38-35(45-30)28-14-13-21-40-28/h14-16,22,29,31-34H,5-13,17-21,23-24H2,1-4H3/t29-,31+,32-,33?,34+/m1/s1.

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

2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole has a molecular weight of 665.34 g/mol, XLogP of 8.36, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]methyl]-5-(2,3-dihydrofuran-5-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 70819961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).