3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride

C23H28ClN3O6S — CID 173014247

About 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride

3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride (PubChem CID 173014247) has the molecular formula C23H28ClN3O6S and a molecular weight of 510.01 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride
• PubChem CID: 173014247
• Molecular Formula: C23H28ClN3O6S
• Molecular Weight: 510.01 g/mol
• Exact Mass: 509.14
• IUPAC Name: 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride
• SMILES: COc1cc(-c2sncc2-c2cccc(N(OC)C(=O)NCC(C)O)c2)cc(OC)c1OC.Cl
• InChI: InChI=1S/C23H27N3O6S.ClH/c1-14(27)12-24-23(28)26(32-5)17-8-6-7-15(9-17)18-13-25-33-22(18)16-10-19(29-2)21(31-4)20(11-16)30-3;/h6-11,13-14,27H,12H2,1-5H3,(H,24,28);1H
• InChIKey: XILMWKSTCZPGGS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.01
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride?

The IUPAC name of 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride (CID 173014247) is 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride.

What is the SMILES notation for 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride?

The canonical SMILES for 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride is COc1cc(-c2sncc2-c2cccc(N(OC)C(=O)NCC(C)O)c2)cc(OC)c1OC.Cl.

What is the InChIKey of 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride?

The InChIKey is XILMWKSTCZPGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S.ClH/c1-14(27)12-24-23(28)26(32-5)17-8-6-7-15(9-17)18-13-25-33-22(18)16-10-19(29-2)21(31-4)20(11-16)30-3;/h6-11,13-14,27H,12H2,1-5H3,(H,24,28);1H.

What are the key properties of 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride?

3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride has a molecular weight of 510.01 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxypropyl)-1-methoxy-1-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 173014247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).