[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H23N3O4S — CID 2649254

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C
InChIInChI=1S/C22H23N3O4S/c1-12-7-5-6-8-17(12)25-18(27)9-19-24-16(11-30-19)10-29-22(28)21-13(2)20(15(4)26)14(3)23-21/h5-8,11,23H,9-10H2,1-4H3,(H,25,27)
InChIKeyLWFFQYRNEDSXBD-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.14
Rot. Bonds7

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2649254) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2649254
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C
InChIInChI=1S/C22H23N3O4S/c1-12-7-5-6-8-17(12)25-18(27)9-19-24-16(11-30-19)10-29-22(28)21-13(2)20(15(4)26)14(3)23-21/h5-8,11,23H,9-10H2,1-4H3,(H,25,27)
InChIKeyLWFFQYRNEDSXBD-UHFFFAOYSA-N
XLogP4.14
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2649254) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is LWFFQYRNEDSXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-12-7-5-6-8-17(12)25-18(27)9-19-24-16(11-30-19)10-29-22(28)21-13(2)20(15(4)26)14(3)23-21/h5-8,11,23H,9-10H2,1-4H3,(H,25,27).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2649254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).