5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one

C32H29NO9S2 — CID 91428761

IUPAC5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESC=C(c1ccc(SCCOc2c(-c3ccc(OC)c(OC)c3)oc3cc(OC)cc(OC)c3c2=O)cc1)c1sc(=O)[nH]c1O
InChIInChI=1S/C32H29NO9S2/c1-17(30-31(35)33-32(36)44-30)18-6-9-21(10-7-18)43-13-12-41-29-27(34)26-24(40-5)15-20(37-2)16-25(26)42-28(29)19-8-11-22(38-3)23(14-19)39-4/h6-11,14-16,35H,1,12-13H2,2-5H3,(H,33,36)
InChIKeyWHBJRQVJJQIQOF-UHFFFAOYSA-N
MW635.72 g/mol
LogP6.18
Rot. Bonds12

About 5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 91428761) has the molecular formula C32H29NO9S2 and a molecular weight of 635.72 g/mol. Its IUPAC name is 5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID91428761
Molecular FormulaC32H29NO9S2
Molecular Weight635.72 g/mol
Exact Mass635.13
IUPAC Name5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESC=C(c1ccc(SCCOc2c(-c3ccc(OC)c(OC)c3)oc3cc(OC)cc(OC)c3c2=O)cc1)c1sc(=O)[nH]c1O
InChIInChI=1S/C32H29NO9S2/c1-17(30-31(35)33-32(36)44-30)18-6-9-21(10-7-18)43-13-12-41-29-27(34)26-24(40-5)15-20(37-2)16-25(26)42-28(29)19-8-11-22(38-3)23(14-19)39-4/h6-11,14-16,35H,1,12-13H2,2-5H3,(H,33,36)
InChIKeyWHBJRQVJJQIQOF-UHFFFAOYSA-N
XLogP6.18
TPSA129.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one
CID 101179168
3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 15965500
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2-phenylethoxy)chromen-4-one
CID 59838501
3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one
CID 68892528
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one
CID 14414499
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14234930
[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl] 2-(4-phenylphenyl)acetate
CID 46702115
2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3,5-dimethoxychromen-4-one
CID 58133612
[4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 20522563
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
CID 14376225

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 91428761) is 5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one is C=C(c1ccc(SCCOc2c(-c3ccc(OC)c(OC)c3)oc3cc(OC)cc(OC)c3c2=O)cc1)c1sc(=O)[nH]c1O.
What is the InChIKey of 5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is WHBJRQVJJQIQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO9S2/c1-17(30-31(35)33-32(36)44-30)18-6-9-21(10-7-18)43-13-12-41-29-27(34)26-24(40-5)15-20(37-2)16-25(26)42-28(29)19-8-11-22(38-3)23(14-19)39-4/h6-11,14-16,35H,1,12-13H2,2-5H3,(H,33,36).
What are the key properties of 5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 635.72 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91428761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).