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

C18H16N2O3S — CID 7868511

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C18H16N2O3S/c1-12-10-15(13(2)20(12)18-19-8-9-24-18)16(21)11-23-17(22)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyQXNIJFPUHFHCCI-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.59
Rot. Bonds5

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

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate (PubChem CID 7868511) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate
PubChem CID7868511
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C18H16N2O3S/c1-12-10-15(13(2)20(12)18-19-8-9-24-18)16(21)11-23-17(22)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyQXNIJFPUHFHCCI-UHFFFAOYSA-N
XLogP3.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylate
CID 2782218
Ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrole-3-carboxylate
CID 5061566
2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylic acid
CID 16785582
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
CID 2487938
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860969
7-[2-[2,5-Dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 7996007
[2-[2,5-Dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 16252438
4-O-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 16253350
4-O-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16254953
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 16256215
[2-[2,5-Dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 16257363
methyl 4-(2-(2-(1H-pyrrol-1-yl)thiazol-4-yl)acetamido)benzoate
CID 44088164

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate (CID 7868511) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate is Cc1cc(C(=O)COC(=O)c2ccccc2)c(C)n1-c1nccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate?
The InChIKey is QXNIJFPUHFHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12-10-15(13(2)20(12)18-19-8-9-24-18)16(21)11-23-17(22)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] benzoate has a molecular weight of 340.40 g/mol, XLogP of 3.59, 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] benzoate is sourced from PubChem (CID 7868511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).