[2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate

C34H26N2O6S2 — CID 153499293

About [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate

[2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate (PubChem CID 153499293) has the molecular formula C34H26N2O6S2 and a molecular weight of 622.72 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate
• PubChem CID: 153499293
• Molecular Formula: C34H26N2O6S2
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.12
• IUPAC Name: [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate
• SMILES: COc1cc(-c2nc3sc(-c4ccc(OC(=O)c5ccc(C)cc5)c(CO)c4)nc3s2)ccc1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H26N2O6S2/c1-19-4-8-21(9-5-19)33(38)41-26-14-12-23(16-25(26)18-37)29-35-31-32(43-29)36-30(44-31)24-13-15-27(28(17-24)40-3)42-34(39)22-10-6-20(2)7-11-22/h4-17,37H,18H2,1-3H3
• InChIKey: UBBCDWKOYTVUMA-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 107.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate?

The IUPAC name of [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate (CID 153499293) is [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate.

What is the SMILES notation for [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate?

The canonical SMILES for [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate is COc1cc(-c2nc3sc(-c4ccc(OC(=O)c5ccc(C)cc5)c(CO)c4)nc3s2)ccc1OC(=O)c1ccc(C)cc1.

What is the InChIKey of [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate?

The InChIKey is UBBCDWKOYTVUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O6S2/c1-19-4-8-21(9-5-19)33(38)41-26-14-12-23(16-25(26)18-37)29-35-31-32(43-29)36-30(44-31)24-13-15-27(28(17-24)40-3)42-34(39)22-10-6-20(2)7-11-22/h4-17,37H,18H2,1-3H3.

What are the key properties of [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate?

[2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate has a molecular weight of 622.72 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-4-[5-[3-methoxy-4-(4-methylbenzoyl)oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 153499293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).