methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C25H29N3O10S — CID 91200186

About methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 91200186) has the molecular formula C25H29N3O10S and a molecular weight of 563.59 g/mol. Its IUPAC name is methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 91200186
• Molecular Formula: C25H29N3O10S
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.16
• IUPAC Name: methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CO.Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(O[C@@H]3OC(O)[C@@H](O)[C@@H](O)C3O)cc21
• InChI: InChI=1S/C24H25N3O9S.CH4O/c1-27-15-9-13(35-23-20(30)18(28)19(29)22(32)36-23)6-7-14(15)25-17(27)10-34-12-4-2-11(3-5-12)8-16-21(31)26-24(33)37-16;1-2/h2-7,9,16,18-20,22-23,28-30,32H,8,10H2,1H3,(H,26,31,33);2H,1H3/t16?,18-,19+,20?,22?,23-;/m1./s1
• InChIKey: VAOQNXRQCODIIL-QAJMBPFQSA-N
• XLogP: -0.21
• TPSA: 192.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 91200186) is methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CO.Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(O[C@@H]3OC(O)[C@@H](O)[C@@H](O)C3O)cc21.

What is the InChIKey of methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is VAOQNXRQCODIIL-QAJMBPFQSA-N. The full InChI is InChI=1S/C24H25N3O9S.CH4O/c1-27-15-9-13(35-23-20(30)18(28)19(29)22(32)36-23)6-7-14(15)25-17(27)10-34-12-4-2-11(3-5-12)8-16-21(31)26-24(33)37-16;1-2/h2-7,9,16,18-20,22-23,28-30,32H,8,10H2,1H3,(H,26,31,33);2H,1H3/t16?,18-,19+,20?,22?,23-;/m1./s1.

What are the key properties of methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 563.59 g/mol, XLogP of -0.21, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 91200186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).