3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one

C22H30N2O4S2 — CID 3701374

IUPAC3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one
SMILESCCOc1cc(C2SCCC(=O)N2CCSCc2ccc(CN(C)C)o2)ccc1O
InChIInChI=1S/C22H30N2O4S2/c1-4-27-20-13-16(5-8-19(20)25)22-24(21(26)9-11-30-22)10-12-29-15-18-7-6-17(28-18)14-23(2)3/h5-8,13,22,25H,4,9-12,14-15H2,1-3H3
InChIKeyDFIBXFYLEOZGGT-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.34
Rot. Bonds10

About 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one

3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one (PubChem CID 3701374) has the molecular formula C22H30N2O4S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one
PubChem CID3701374
Molecular FormulaC22H30N2O4S2
Molecular Weight450.63 g/mol
Exact Mass450.16
IUPAC Name3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one
SMILESCCOc1cc(C2SCCC(=O)N2CCSCc2ccc(CN(C)C)o2)ccc1O
InChIInChI=1S/C22H30N2O4S2/c1-4-27-20-13-16(5-8-19(20)25)22-24(21(26)9-11-30-22)10-12-29-15-18-7-6-17(28-18)14-23(2)3/h5-8,13,22,25H,4,9-12,14-15H2,1-3H3
InChIKeyDFIBXFYLEOZGGT-UHFFFAOYSA-N
XLogP4.34
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one
CID 3264099
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one
CID 3862756
2-(3-ethoxy-4-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
CID 3730595
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
CID 3271724
3-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazinan-4-one
CID 3717202
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(5-methylfuran-2-yl)-1,3-thiazolidin-4-one
CID 4686422
2-(3-ethoxy-4-methoxyphenyl)-3-(2-methoxyethyl)-1,3-thiazinan-4-one
CID 3600311
3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one
CID 3727519
2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one
CID 3822103
2-(2-ethoxyphenyl)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-1,3-thiazinan-4-one
CID 3817041
2-(3-ethoxy-4-methoxyphenyl)-3-(2-ethylsulfanylethyl)-1,3-thiazolidin-4-one
CID 3807342
2-(1,3-benzodioxol-4-yl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one
CID 3815213

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one?
The IUPAC name of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one (CID 3701374) is 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one is CCOc1cc(C2SCCC(=O)N2CCSCc2ccc(CN(C)C)o2)ccc1O.
What is the InChIKey of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one?
The InChIKey is DFIBXFYLEOZGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S2/c1-4-27-20-13-16(5-8-19(20)25)22-24(21(26)9-11-30-22)10-12-29-15-18-7-6-17(28-18)14-23(2)3/h5-8,13,22,25H,4,9-12,14-15H2,1-3H3.
What are the key properties of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one?
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one has a molecular weight of 450.63 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3701374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).