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

C31H32N2O5S2 — CID 3421192

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

prop-2-enyl N-[[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate (PubChem CID 3421192) has the molecular formula C31H32N2O5S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is prop-2-enyl N-[[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• PubChem CID: 3421192
• Molecular Formula: C31H32N2O5S2
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.18
• IUPAC Name: prop-2-enyl N-[[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1ccc(C2OC(CSc3nc4ccccc4s3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H32N2O5S2/c1-3-16-36-30(35)32-17-21-8-14-24(15-9-21)29-37-26(19-39-31-33-25-6-4-5-7-27(25)40-31)20(2)28(38-29)23-12-10-22(18-34)11-13-23/h3-15,20,26,28-29,34H,1,16-19H2,2H3,(H,32,35)
• InChIKey: AWFTWCNSEBUEAO-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl N-[[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate (CID 3421192) is prop-2-enyl N-[[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccc(C2OC(CSc3nc4ccccc4s3)C(C)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is AWFTWCNSEBUEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S2/c1-3-16-36-30(35)32-17-21-8-14-24(15-9-21)29-37-26(19-39-31-33-25-6-4-5-7-27(25)40-31)20(2)28(38-29)23-12-10-22(18-34)11-13-23/h3-15,20,26,28-29,34H,1,16-19H2,2H3,(H,32,35).

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

prop-2-enyl N-[[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate has a molecular weight of 576.74 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 3421192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).