[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C24H27N3O3S — CID 27540691

IUPAC[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3cc(C)n(C4CC4)c3C)cs2)cc1
InChIInChI=1S/C24H27N3O3S/c1-5-18-6-8-21(9-7-18)27(17(4)28)24-25-19(14-31-24)13-30-23(29)22-12-15(2)26(16(22)3)20-10-11-20/h6-9,12,14,20H,5,10-11,13H2,1-4H3
InChIKeyLVRLLYRGESHUFB-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.50
Rot. Bonds7

About [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 27540691) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID27540691
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3cc(C)n(C4CC4)c3C)cs2)cc1
InChIInChI=1S/C24H27N3O3S/c1-5-18-6-8-21(9-7-18)27(17(4)28)24-25-19(14-31-24)13-30-23(29)22-12-15(2)26(16(22)3)20-10-11-20/h6-9,12,14,20H,5,10-11,13H2,1-4H3
InChIKeyLVRLLYRGESHUFB-UHFFFAOYSA-N
XLogP5.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
CID 35840320
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8972341
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010178
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374885
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 46789919
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449621
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 27706581
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062754
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55562573
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 7958041

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 27540691) is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3cc(C)n(C4CC4)c3C)cs2)cc1.
What is the InChIKey of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is LVRLLYRGESHUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-18-6-8-21(9-7-18)27(17(4)28)24-25-19(14-31-24)13-30-23(29)22-12-15(2)26(16(22)3)20-10-11-20/h6-9,12,14,20H,5,10-11,13H2,1-4H3.
What are the key properties of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 27540691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).