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

C35H31Cl3N2O4S2 — CID 6685407

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

N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide (PubChem CID 6685407) has the molecular formula C35H31Cl3N2O4S2 and a molecular weight of 714.14 g/mol. Its IUPAC name is N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
• PubChem CID: 6685407
• Molecular Formula: C35H31Cl3N2O4S2
• Molecular Weight: 714.14 g/mol
• Exact Mass: 712.08
• IUPAC Name: N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
• SMILES: C[C@H]1[C@@H](CSc2nc3ccccc3s2)O[C@@H](c2cccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)c2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C35H31Cl3N2O4S2/c1-21-29(20-45-34-40-28-10-2-3-11-30(28)46-34)43-32(44-31(21)24-14-12-22(19-41)13-15-24)27-9-5-8-26(17-27)25-7-4-6-23(16-25)18-39-33(42)35(36,37)38/h2-17,21,29,31-32,41H,18-20H2,1H3,(H,39,42)/t21-,29+,31+,32+/m0/s1
• InChIKey: LQTYHKRJLYNPNO-LAKVWAJESA-N
• XLogP: 9.03
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.14
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide (CID 6685407) is N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide.

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

The canonical SMILES for N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide is C[C@H]1[C@@H](CSc2nc3ccccc3s2)O[C@@H](c2cccc(-c3cccc(CNC(=O)C(Cl)(Cl)Cl)c3)c2)O[C@H]1c1ccc(CO)cc1.

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

The InChIKey is LQTYHKRJLYNPNO-LAKVWAJESA-N. The full InChI is InChI=1S/C35H31Cl3N2O4S2/c1-21-29(20-45-34-40-28-10-2-3-11-30(28)46-34)43-32(44-31(21)24-14-12-22(19-41)13-15-24)27-9-5-8-26(17-27)25-7-4-6-23(16-25)18-39-33(42)35(36,37)38/h2-17,21,29,31-32,41H,18-20H2,1H3,(H,39,42)/t21-,29+,31+,32+/m0/s1.

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

N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide has a molecular weight of 714.14 g/mol, XLogP of 9.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 6685407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).