3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

C15H19NO4S2 — CID 19816115

IUPAC3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESCOCOc1ccc(CCC(=O)N2CCSC2=S)cc1OC
InChIInChI=1S/C15H19NO4S2/c1-18-10-20-12-5-3-11(9-13(12)19-2)4-6-14(17)16-7-8-22-15(16)21/h3,5,9H,4,6-8,10H2,1-2H3
InChIKeyJQIFCPHVNCGDFV-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.47
Rot. Bonds7

About 3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (PubChem CID 19816115) has the molecular formula C15H19NO4S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
PubChem CID19816115
Molecular FormulaC15H19NO4S2
Molecular Weight341.45 g/mol
Exact Mass341.08
IUPAC Name3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESCOCOc1ccc(CCC(=O)N2CCSC2=S)cc1OC
InChIInChI=1S/C15H19NO4S2/c1-18-10-20-12-5-3-11(9-13(12)19-2)4-6-14(17)16-7-8-22-15(16)21/h3,5,9H,4,6-8,10H2,1-2H3
InChIKeyJQIFCPHVNCGDFV-UHFFFAOYSA-N
XLogP2.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-3-[4-(methoxymethoxy)-3-[2-methoxy-4-[3-[methoxy(methyl)amino]-3-oxopropyl]phenoxy]phenyl]-N-methylpropanamide
CID 11752201
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
CID 159493405
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
4-[3-(3,4-dimethoxyphenyl)propanoyl]-N,N-diethylpiperazine-1-carboxamide
CID 108569787
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108534071
3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
CID 10685995
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
2-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]ethanol
CID 68603609
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The IUPAC name of 3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (CID 19816115) is 3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.
What is the SMILES notation for 3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The canonical SMILES for 3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is COCOc1ccc(CCC(=O)N2CCSC2=S)cc1OC.
What is the InChIKey of 3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The InChIKey is JQIFCPHVNCGDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S2/c1-18-10-20-12-5-3-11(9-13(12)19-2)4-6-14(17)16-7-8-22-15(16)21/h3,5,9H,4,6-8,10H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one has a molecular weight of 341.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is sourced from PubChem (CID 19816115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).