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

C33H32N2O3S2 — CID 6685359

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

[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6685359) has the molecular formula C33H32N2O3S2 and a molecular weight of 568.76 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6685359
• Molecular Formula: C33H32N2O3S2
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.19
• IUPAC Name: [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C[C@H]1[C@@H](CSc2nc3ccccc3s2)O[C@@H](c2ccc(-c3cccc(CN)c3)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C33H32N2O3S2/c1-21-29(20-39-33-35-28-7-2-3-8-30(28)40-33)37-32(38-31(21)25-11-9-22(19-36)10-12-25)26-15-13-24(14-16-26)27-6-4-5-23(17-27)18-34/h2-17,21,29,31-32,36H,18-20,34H2,1H3/t21-,29+,31+,32+/m0/s1
• InChIKey: LLNOBFCONZKZME-LAKVWAJESA-N
• XLogP: 7.50
• TPSA: 77.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6685359) is [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is C[C@H]1[C@@H](CSc2nc3ccccc3s2)O[C@@H](c2ccc(-c3cccc(CN)c3)cc2)O[C@H]1c1ccc(CO)cc1.

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

The InChIKey is LLNOBFCONZKZME-LAKVWAJESA-N. The full InChI is InChI=1S/C33H32N2O3S2/c1-21-29(20-39-33-35-28-7-2-3-8-30(28)40-33)37-32(38-31(21)25-11-9-22(19-36)10-12-25)26-15-13-24(14-16-26)27-6-4-5-23(17-27)18-34/h2-17,21,29,31-32,36H,18-20,34H2,1H3/t21-,29+,31+,32+/m0/s1.

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

[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 568.76 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6685359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).