[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C18H19NO6S2 — CID 42921025

IUPAC[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCOc1ccc(-c2nc(COC(=O)CC3C=CS(=O)(=O)C3)cs2)cc1OC
InChIInChI=1S/C18H19NO6S2/c1-23-15-4-3-13(8-16(15)24-2)18-19-14(10-26-18)9-25-17(20)7-12-5-6-27(21,22)11-12/h3-6,8,10,12H,7,9,11H2,1-2H3
InChIKeyUMQYBTBWQFMMMR-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.82
Rot. Bonds7

About [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 42921025) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID42921025
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCOc1ccc(-c2nc(COC(=O)CC3C=CS(=O)(=O)C3)cs2)cc1OC
InChIInChI=1S/C18H19NO6S2/c1-23-15-4-3-13(8-16(15)24-2)18-19-14(10-26-18)9-25-17(20)7-12-5-6-27(21,22)11-12/h3-6,8,10,12H,7,9,11H2,1-2H3
InChIKeyUMQYBTBWQFMMMR-UHFFFAOYSA-N
XLogP2.82
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55445095
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916597
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-(carbamoylamino)hexanoate
CID 8863101
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55553711
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
CID 31221439
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
CID 7785192
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55404502

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 42921025) is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is COc1ccc(-c2nc(COC(=O)CC3C=CS(=O)(=O)C3)cs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is UMQYBTBWQFMMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S2/c1-23-15-4-3-13(8-16(15)24-2)18-19-14(10-26-18)9-25-17(20)7-12-5-6-27(21,22)11-12/h3-6,8,10,12H,7,9,11H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 409.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 42921025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).