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

C23H25N3O5S — CID 16508564

IUPAC4-O-ethyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C
InChIInChI=1S/C23H25N3O5S/c1-5-30-22(28)20-14(3)21(24-15(20)4)23(29)31-11-16-12-32-19(25-16)10-18(27)26-17-9-7-6-8-13(17)2/h6-9,12,24H,5,10-11H2,1-4H3,(H,26,27)
InChIKeySXZBNLHZXLKMKW-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.11
Rot. Bonds8

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

4-O-ethyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 16508564) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-O-ethyl 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-ethyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID16508564
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name4-O-ethyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C
InChIInChI=1S/C23H25N3O5S/c1-5-30-22(28)20-14(3)21(24-15(20)4)23(29)31-11-16-12-32-19(25-16)10-18(27)26-17-9-7-6-8-13(17)2/h6-9,12,24H,5,10-11H2,1-4H3,(H,26,27)
InChIKeySXZBNLHZXLKMKW-UHFFFAOYSA-N
XLogP4.11
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 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-ethyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 16508564) is 4-O-ethyl 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-ethyl 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-ethyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C.
What is the InChIKey of 4-O-ethyl 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 SXZBNLHZXLKMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-5-30-22(28)20-14(3)21(24-15(20)4)23(29)31-11-16-12-32-19(25-16)10-18(27)26-17-9-7-6-8-13(17)2/h6-9,12,24H,5,10-11H2,1-4H3,(H,26,27).
What are the key properties of 4-O-ethyl 2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 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 455.54 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 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 16508564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).