1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea

C41H39N3O4S2 — CID 4625757

About 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea

1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea (PubChem CID 4625757) has the molecular formula C41H39N3O4S2 and a molecular weight of 701.91 g/mol. Its IUPAC name is 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea.

Molecular Properties

• Compound Name: 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea
• PubChem CID: 4625757
• Molecular Formula: C41H39N3O4S2
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.24
• IUPAC Name: 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea
• SMILES: CC1C(CSc2nc3ccccc3s2)OC(c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C41H39N3O4S2/c1-27-36(26-49-41-44-35-12-5-6-13-37(35)50-41)47-39(48-38(27)32-16-14-29(25-45)15-17-32)33-20-18-31(19-21-33)34-11-7-10-30(22-34)24-43-40(46)42-23-28-8-3-2-4-9-28/h2-22,27,36,38-39,45H,23-26H2,1H3,(H2,42,43,46)
• InChIKey: NUUVPBGPLMPDCD-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea?

The IUPAC name of 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea (CID 4625757) is 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea.

What is the SMILES notation for 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea?

The canonical SMILES for 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea is CC1C(CSc2nc3ccccc3s2)OC(c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea?

The InChIKey is NUUVPBGPLMPDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O4S2/c1-27-36(26-49-41-44-35-12-5-6-13-37(35)50-41)47-39(48-38(27)32-16-14-29(25-45)15-17-32)33-20-18-31(19-21-33)34-11-7-10-30(22-34)24-43-40(46)42-23-28-8-3-2-4-9-28/h2-22,27,36,38-39,45H,23-26H2,1H3,(H2,42,43,46).

What are the key properties of 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea?

1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea has a molecular weight of 701.91 g/mol, XLogP of 9.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea is sourced from PubChem (CID 4625757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).