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

C33H30N2O4S2 — CID 4183683

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

N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 4183683) has the molecular formula C33H30N2O4S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 4183683
• Molecular Formula: C33H30N2O4S2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.16
• IUPAC Name: N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: CC1C(CSc2nc3ccccc3s2)OC(c2ccc(NC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C33H30N2O4S2/c1-21-28(20-40-33-35-27-9-5-6-10-29(27)41-33)38-32(39-30(21)23-13-11-22(19-36)12-14-23)25-15-17-26(18-16-25)34-31(37)24-7-3-2-4-8-24/h2-18,21,28,30,32,36H,19-20H2,1H3,(H,34,37)
• InChIKey: JAERDAPEFDBXIX-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (CID 4183683) is N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is CC1C(CSc2nc3ccccc3s2)OC(c2ccc(NC(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is JAERDAPEFDBXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4S2/c1-21-28(20-40-33-35-27-9-5-6-10-29(27)41-33)38-32(39-30(21)23-13-11-22(19-36)12-14-23)25-15-17-26(18-16-25)34-31(37)24-7-3-2-4-8-24/h2-18,21,28,30,32,36H,19-20H2,1H3,(H,34,37).

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

N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 582.75 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 4183683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).