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

C23H24N4O5S — CID 42980474

IUPAC[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)c1
InChIInChI=1S/C23H24N4O5S/c1-12-11-33-23(24-12)27-13(2)6-20(14(27)3)21(30)10-32-22(31)17-7-18(25-15(4)28)9-19(8-17)26-16(5)29/h6-9,11H,10H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyVXWMLTXZXSMOSG-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.82
Rot. Bonds7

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

[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate (PubChem CID 42980474) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate
PubChem CID42980474
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)c1
InChIInChI=1S/C23H24N4O5S/c1-12-11-33-23(24-12)27-13(2)6-20(14(27)3)21(30)10-32-22(31)17-7-18(25-15(4)28)9-19(8-17)26-16(5)29/h6-9,11H,10H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyVXWMLTXZXSMOSG-UHFFFAOYSA-N
XLogP3.82
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 31012835
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 29406096
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 29434788
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 29406153
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 31013356
[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-hydroxybenzoate
CID 7777332
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654382
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708887
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605081
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 7957911
(2-methoxy-2-oxoethyl) 3,5-diacetamidobenzoate
CID 30036322

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate (CID 42980474) is [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)c2cc(C)n(-c3nc(C)cs3)c2C)c1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate?
The InChIKey is VXWMLTXZXSMOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-12-11-33-23(24-12)27-13(2)6-20(14(27)3)21(30)10-32-22(31)17-7-18(25-15(4)28)9-19(8-17)26-16(5)29/h6-9,11H,10H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate?
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate has a molecular weight of 468.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,5-diacetamidobenzoate is sourced from PubChem (CID 42980474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).