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

C20H21N3O3S — CID 16500497

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2csc(Nc3ccc(C)cc3)n2)c1C
InChIInChI=1S/C20H21N3O3S/c1-11-5-7-15(8-6-11)22-20-23-16(10-27-20)9-26-19(25)18-12(2)17(14(4)24)13(3)21-18/h5-8,10,21H,9H2,1-4H3,(H,22,23)
InChIKeyHSXIYMUKRYKANG-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.70
Rot. Bonds6

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

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 16500497) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID16500497
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2csc(Nc3ccc(C)cc3)n2)c1C
InChIInChI=1S/C20H21N3O3S/c1-11-5-7-15(8-6-11)22-20-23-16(10-27-20)9-26-19(25)18-12(2)17(14(4)24)13(3)21-18/h5-8,10,21H,9H2,1-4H3,(H,22,23)
InChIKeyHSXIYMUKRYKANG-UHFFFAOYSA-N
XLogP4.70
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 16500497) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-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(Nc3ccc(C)cc3)n2)c1C.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is HSXIYMUKRYKANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11-5-7-15(8-6-11)22-20-23-16(10-27-20)9-26-19(25)18-12(2)17(14(4)24)13(3)21-18/h5-8,10,21H,9H2,1-4H3,(H,22,23).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16500497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).