3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one

C18H21NO6S2 — CID 54242735

IUPAC3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one
SMILESCOCCOCOc1c(OC)cc(C=CC(=O)n2ccsc2=S)cc1OC
InChIInChI=1S/C18H21NO6S2/c1-21-7-8-24-12-25-17-14(22-2)10-13(11-15(17)23-3)4-5-16(20)19-6-9-27-18(19)26/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyQRDLCUIKKZVJRC-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.65
Rot. Bonds10

About 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one

3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one (PubChem CID 54242735) has the molecular formula C18H21NO6S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one
PubChem CID54242735
Molecular FormulaC18H21NO6S2
Molecular Weight411.50 g/mol
Exact Mass411.08
IUPAC Name3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one
SMILESCOCCOCOc1c(OC)cc(C=CC(=O)n2ccsc2=S)cc1OC
InChIInChI=1S/C18H21NO6S2/c1-21-7-8-24-12-25-17-14(22-2)10-13(11-15(17)23-3)4-5-16(20)19-6-9-27-18(19)26/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyQRDLCUIKKZVJRC-UHFFFAOYSA-N
XLogP3.65
TPSA68.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 70431421
3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid
CID 54539611
(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 89033467
4-amino-5-benzhydryloxy-1-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]pent-1-en-3-one
CID 70484056
3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
2-[5-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]benzoic acid
CID 54120167
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one
CID 102029680
(E)-N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891342
N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74346559
1-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethylpent-1-en-3-one
CID 139727215

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one?
The IUPAC name of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one (CID 54242735) is 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one is COCCOCOc1c(OC)cc(C=CC(=O)n2ccsc2=S)cc1OC.
What is the InChIKey of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one?
The InChIKey is QRDLCUIKKZVJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S2/c1-21-7-8-24-12-25-17-14(22-2)10-13(11-15(17)23-3)4-5-16(20)19-6-9-27-18(19)26/h4-6,9-11H,7-8,12H2,1-3H3.
What are the key properties of 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one?
3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one has a molecular weight of 411.50 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 54242735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).