methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate

C20H20N2O4S — CID 26036273

IUPACmethyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC(=O)c2cc(C)n(-c3nccs3)c2C)cc1
InChIInChI=1S/C20H20N2O4S/c1-13-10-17(14(2)22(13)20-21-8-9-27-20)18(23)12-26-16-6-4-15(5-7-16)11-19(24)25-3/h4-10H,11-12H2,1-3H3
InChIKeyGGOLEPQNZRSZQH-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.53
Rot. Bonds7

About methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate

methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate (PubChem CID 26036273) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate
PubChem CID26036273
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC(=O)c2cc(C)n(-c3nccs3)c2C)cc1
InChIInChI=1S/C20H20N2O4S/c1-13-10-17(14(2)22(13)20-21-8-9-27-20)18(23)12-26-16-6-4-15(5-7-16)11-19(24)25-3/h4-10H,11-12H2,1-3H3
InChIKeyGGOLEPQNZRSZQH-UHFFFAOYSA-N
XLogP3.53
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate (CID 26036273) is methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate is COC(=O)Cc1ccc(OCC(=O)c2cc(C)n(-c3nccs3)c2C)cc1.
What is the InChIKey of methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate?
The InChIKey is GGOLEPQNZRSZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-10-17(14(2)22(13)20-21-8-9-27-20)18(23)12-26-16-6-4-15(5-7-16)11-19(24)25-3/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate?
methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate has a molecular weight of 384.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 26036273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).