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

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

prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 4058946) has the molecular formula C29H28N2O5S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name	prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
PubChem CID	4058946
Molecular Formula	C29H28N2O5S2
Molecular Weight	548.69 g/mol
Exact Mass	548.14
IUPAC Name	prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
SMILES	C=CCOC(=O)Nc1cccc(C2OC(CSc3nc4ccccc4s3)CC(c3ccc(CO)cc3)O2)c1
InChI	InChI=1S/C29H28N2O5S2/c1-2-14-34-28(33)30-22-7-5-6-21(15-22)27-35-23(16-25(36-27)20-12-10-19(17-32)11-13-20)18-37-29-31-24-8-3-4-9-26(24)38-29/h2-13,15,23,25,27,32H,1,14,16-18H2,(H,30,33)
InChIKey	UYMAXPSSNLSARL-UHFFFAOYSA-N
XLogP	6.86
TPSA	89.91 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate (CID 4058946) is prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc(C2OC(CSc3nc4ccccc4s3)CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is UYMAXPSSNLSARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S2/c1-2-14-34-28(33)30-22-7-5-6-21(15-22)27-35-23(16-25(36-27)20-12-10-19(17-32)11-13-20)18-37-29-31-24-8-3-4-9-26(24)38-29/h2-13,15,23,25,27,32H,1,14,16-18H2,(H,30,33).

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

prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 548.69 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 4058946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).