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

C22H23N3O5S — CID 2662191

IUPAC4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C
InChIInChI=1S/C22H23N3O5S/c1-12-7-5-6-8-16(12)25-17(26)9-18-24-15(11-31-18)10-30-22(28)20-13(2)19(14(3)23-20)21(27)29-4/h5-8,11,23H,9-10H2,1-4H3,(H,25,26)
InChIKeyVDKCUGULLSCJSZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.72
Rot. Bonds7

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

4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2662191) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2662191
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C
InChIInChI=1S/C22H23N3O5S/c1-12-7-5-6-8-16(12)25-17(26)9-18-24-15(11-31-18)10-30-22(28)20-13(2)19(14(3)23-20)21(27)29-4/h5-8,11,23H,9-10H2,1-4H3,(H,25,26)
InChIKeyVDKCUGULLSCJSZ-UHFFFAOYSA-N
XLogP3.72
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2662191) is 4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C.
What is the InChIKey of 4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is VDKCUGULLSCJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-12-7-5-6-8-16(12)25-17(26)9-18-24-15(11-31-18)10-30-22(28)20-13(2)19(14(3)23-20)21(27)29-4/h5-8,11,23H,9-10H2,1-4H3,(H,25,26).
What are the key properties of 4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2662191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).