methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate

C26H29NO7S — CID 18707389

IUPACmethoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate
SMILESC=Cc1cc(-c2csc(-c3ccc(OCC)c(OCC)c3)n2)cc(C(=O)OCOC)c1OCOC
InChIInChI=1S/C26H29NO7S/c1-6-17-11-19(12-20(24(17)33-15-29-4)26(28)34-16-30-5)21-14-35-25(27-21)18-9-10-22(31-7-2)23(13-18)32-8-3/h6,9-14H,1,7-8,15-16H2,2-5H3
InChIKeyVKQUSTQNJFLECA-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.66
Rot. Bonds13

About methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate

methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate (PubChem CID 18707389) has the molecular formula C26H29NO7S and a molecular weight of 499.59 g/mol. Its IUPAC name is methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Namemethoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate
PubChem CID18707389
Molecular FormulaC26H29NO7S
Molecular Weight499.59 g/mol
Exact Mass499.17
IUPAC Namemethoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate
SMILESC=Cc1cc(-c2csc(-c3ccc(OCC)c(OCC)c3)n2)cc(C(=O)OCOC)c1OCOC
InChIInChI=1S/C26H29NO7S/c1-6-17-11-19(12-20(24(17)33-15-29-4)26(28)34-16-30-5)21-14-35-25(27-21)18-9-10-22(31-7-2)23(13-18)32-8-3/h6,9-14H,1,7-8,15-16H2,2-5H3
InChIKeyVKQUSTQNJFLECA-UHFFFAOYSA-N
XLogP5.66
TPSA85.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-3-carboxylate
CID 123132950
5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-hydroxy-3-(2-methylprop-2-enyl)benzoic acid
CID 18707195
5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-1-benzofuran-7-carboxylic acid
CID 18707309
4-amino-6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
CID 19041052
2-[[4-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoyl]amino]acetic acid
CID 19041001
3-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-4-hydroxy-5-prop-2-enylbenzoic acid
CID 18707267
6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-N-hydroxypyridine-2-carboxamide
CID 19041077
[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl] propanoate
CID 175274809
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16567274
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-4-carbonitrile
CID 18707123
2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propan-2-amine
CID 82515880

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate?
The IUPAC name of methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate (CID 18707389) is methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate.
What is the SMILES notation for methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate?
The canonical SMILES for methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate is C=Cc1cc(-c2csc(-c3ccc(OCC)c(OCC)c3)n2)cc(C(=O)OCOC)c1OCOC.
What is the InChIKey of methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate?
The InChIKey is VKQUSTQNJFLECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7S/c1-6-17-11-19(12-20(24(17)33-15-29-4)26(28)34-16-30-5)21-14-35-25(27-21)18-9-10-22(31-7-2)23(13-18)32-8-3/h6,9-14H,1,7-8,15-16H2,2-5H3.
What are the key properties of methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate?
methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate has a molecular weight of 499.59 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-ethenyl-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 18707389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).