[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate

C18H16N2O4S — CID 7777332

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C18H16N2O4S/c1-11-9-15(12(2)20(11)18-19-7-8-25-18)16(22)10-24-17(23)13-3-5-14(21)6-4-13/h3-9,21H,10H2,1-2H3
InChIKeyGKBZXTMLYOLATF-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.30
Rot. Bonds5

About [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 7777332) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID7777332
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C18H16N2O4S/c1-11-9-15(12(2)20(11)18-19-7-8-25-18)16(22)10-24-17(23)13-3-5-14(21)6-4-13/h3-9,21H,10H2,1-2H3
InChIKeyGKBZXTMLYOLATF-UHFFFAOYSA-N
XLogP3.30
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708887
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 47009459
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903825
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423731
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999986
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146924
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194080
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272657
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8710040
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide
CID 24605183
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623451

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (CID 7777332) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1nccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is GKBZXTMLYOLATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11-9-15(12(2)20(11)18-19-7-8-25-18)16(22)10-24-17(23)13-3-5-14(21)6-4-13/h3-9,21H,10H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 356.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 7777332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).