[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate

C22H22ClN3O4S — CID 42962689

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C)c1ccccc1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-13-10-17(14(2)26(13)22-24-8-9-31-22)20(28)12-30-21(29)11-19(25-15(3)27)16-6-4-5-7-18(16)23/h4-10,19H,11-12H2,1-3H3,(H,25,27)
InChIKeyDQIJDXBYATZGQZ-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.20
Rot. Bonds8

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

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate (PubChem CID 42962689) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate
PubChem CID42962689
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C)c1ccccc1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-13-10-17(14(2)26(13)22-24-8-9-31-22)20(28)12-30-21(29)11-19(25-15(3)27)16-6-4-5-7-18(16)23/h4-10,19H,11-12H2,1-3H3,(H,25,27)
InChIKeyDQIJDXBYATZGQZ-UHFFFAOYSA-N
XLogP4.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.20
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] 2-(3-fluorophenyl)acetate
CID 8590524
[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-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757761
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 29380560
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806748
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7563121
[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] 4-hydroxybenzoate
CID 7777332
[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-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368436
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 30476905

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-acetamido-3-(2-chlorophenyl)propanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate (CID 42962689) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate is CC(=O)NC(CC(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C)c1ccccc1Cl.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate?
The InChIKey is DQIJDXBYATZGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-13-10-17(14(2)26(13)22-24-8-9-31-22)20(28)12-30-21(29)11-19(25-15(3)27)16-6-4-5-7-18(16)23/h4-10,19H,11-12H2,1-3H3,(H,25,27).
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-(2-chlorophenyl)propanoate has a molecular weight of 459.96 g/mol, XLogP of 4.20, 8 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] 3-acetamido-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 42962689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).