2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one

C19H19NO3S2 — CID 3537745

IUPAC2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one
SMILESO=C1CCSC(c2cc3ccccc3o2)N1CCSCc1ccco1
InChIInChI=1S/C19H19NO3S2/c21-18-7-10-25-19(17-12-14-4-1-2-6-16(14)23-17)20(18)8-11-24-13-15-5-3-9-22-15/h1-6,9,12,19H,7-8,10-11,13H2
InChIKeySMHHPJUYWKWLEN-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.92
Rot. Bonds6

About 2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one

2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one (PubChem CID 3537745) has the molecular formula C19H19NO3S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one
PubChem CID3537745
Molecular FormulaC19H19NO3S2
Molecular Weight373.50 g/mol
Exact Mass373.08
IUPAC Name2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one
SMILESO=C1CCSC(c2cc3ccccc3o2)N1CCSCc1ccco1
InChIInChI=1S/C19H19NO3S2/c21-18-7-10-25-19(17-12-14-4-1-2-6-16(14)23-17)20(18)8-11-24-13-15-5-3-9-22-15/h1-6,9,12,19H,7-8,10-11,13H2
InChIKeySMHHPJUYWKWLEN-UHFFFAOYSA-N
XLogP4.92
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3702133
2-(1-benzofuran-2-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
CID 3281882
3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one
CID 3717202
methyl 3-[3-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-oxo-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
CID 3700944
2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3855421
2-(1-benzofuran-2-yl)-3-butyl-1,3-thiazolidin-4-one
CID 3614492
3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(3-methylthiophen-2-yl)-1,3-thiazolidin-4-one
CID 3875125
2-(2-ethoxyphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3861067
2-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3545454
2-(5-ethylfuran-2-yl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one
CID 3853816
3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 91576814
2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one
CID 3264099

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one (CID 3537745) is 2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one is O=C1CCSC(c2cc3ccccc3o2)N1CCSCc1ccco1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
The InChIKey is SMHHPJUYWKWLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S2/c21-18-7-10-25-19(17-12-14-4-1-2-6-16(14)23-17)20(18)8-11-24-13-15-5-3-9-22-15/h1-6,9,12,19H,7-8,10-11,13H2.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one?
2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one has a molecular weight of 373.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazinan-4-one is sourced from PubChem (CID 3537745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).