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

C20H20N2O3S — CID 8708887

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)cc1C
InChIInChI=1S/C20H20N2O3S/c1-12-5-6-16(9-13(12)2)19(24)25-11-18(23)17-10-14(3)22(15(17)4)20-21-7-8-26-20/h5-10H,11H2,1-4H3
InChIKeyMPDZLNXLMXDUMV-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.21
Rot. Bonds5

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

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 8708887) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID8708887
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)cc1C
InChIInChI=1S/C20H20N2O3S/c1-12-5-6-16(9-13(12)2)19(24)25-11-18(23)17-10-14(3)22(15(17)4)20-21-7-8-26-20/h5-10H,11H2,1-4H3
InChIKeyMPDZLNXLMXDUMV-UHFFFAOYSA-N
XLogP4.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7777332
[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] 2,3-dimethylquinoxaline-6-carboxylate
CID 47009459
[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] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623451
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8710040
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-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 29319014

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate (CID 8708887) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)cc1C.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is MPDZLNXLMXDUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-5-6-16(9-13(12)2)19(24)25-11-18(23)17-10-14(3)22(15(17)4)20-21-7-8-26-20/h5-10H,11H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 368.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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] 3,4-dimethylbenzoate is sourced from PubChem (CID 8708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).