5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole

C31H31N3O3S2 — CID 10745393

About 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole

5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole (PubChem CID 10745393) has the molecular formula C31H31N3O3S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole.

Molecular Properties

• Compound Name: 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole
• PubChem CID: 10745393
• Molecular Formula: C31H31N3O3S2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.18
• IUPAC Name: 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole
• SMILES: Cc1ccc(OC[C@H]2O[C@@H](n3c(SCc4ccccc4)nc4snc(C)c43)C[C@@H]2Oc2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H31N3O3S2/c1-20-9-13-24(14-10-20)35-18-27-26(36-25-15-11-21(2)12-16-25)17-28(37-27)34-29-22(3)33-39-30(29)32-31(34)38-19-23-7-5-4-6-8-23/h4-16,26-28H,17-19H2,1-3H3/t26-,27+,28+/m0/s1
• InChIKey: SYNGFSDCHBQUJJ-UPRLRBBYSA-N
• XLogP: 7.52
• TPSA: 58.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole?

The IUPAC name of 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole (CID 10745393) is 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole.

What is the SMILES notation for 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole?

The canonical SMILES for 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole is Cc1ccc(OC[C@H]2O[C@@H](n3c(SCc4ccccc4)nc4snc(C)c43)C[C@@H]2Oc2ccc(C)cc2)cc1.

What is the InChIKey of 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole?

The InChIKey is SYNGFSDCHBQUJJ-UPRLRBBYSA-N. The full InChI is InChI=1S/C31H31N3O3S2/c1-20-9-13-24(14-10-20)35-18-27-26(36-25-15-11-21(2)12-16-25)17-28(37-27)34-29-22(3)33-39-30(29)32-31(34)38-19-23-7-5-4-6-8-23/h4-16,26-28H,17-19H2,1-3H3/t26-,27+,28+/m0/s1.

What are the key properties of 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole?

5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole has a molecular weight of 557.74 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylsulfanyl-3-methyl-4-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-d][1,2]thiazole is sourced from PubChem (CID 10745393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).