ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

C21H21Cl2N3O3S — CID 55668642

IUPACethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2cc(Cl)c(Cl)n2C)sc1C
InChIInChI=1S/C21H21Cl2N3O3S/c1-4-29-20(28)17-13(2)30-21(24-17)26(11-10-14-8-6-5-7-9-14)19(27)16-12-15(22)18(23)25(16)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeyAGUASCBJEGNEOC-UHFFFAOYSA-N
MW466.39 g/mol
LogP5.16
Rot. Bonds7

About ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 55668642) has the molecular formula C21H21Cl2N3O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID55668642
Molecular FormulaC21H21Cl2N3O3S
Molecular Weight466.39 g/mol
Exact Mass465.07
IUPAC Nameethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2cc(Cl)c(Cl)n2C)sc1C
InChIInChI=1S/C21H21Cl2N3O3S/c1-4-29-20(28)17-13(2)30-21(24-17)26(11-10-14-8-6-5-7-9-14)19(27)16-12-15(22)18(23)25(16)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeyAGUASCBJEGNEOC-UHFFFAOYSA-N
XLogP5.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-ethoxy-3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369668
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369514
ethyl 2-[(3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369688
ethyl 5-methyl-2-[(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369577
ethyl 2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55380885
ethyl 5-methyl-2-[(2-methylcyclopropanecarbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55369710
ethyl 2-[3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369791
ethyl 5-methyl-2-[(5-methylsulfanyl-2-nitrobenzoyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 55452894
ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55596655
ethyl 2-[2-(4-methoxyphenoxy)propanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55504650
ethyl 2-[3-(4-fluorophenyl)butanoyl-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55923712
ethyl 5-methyl-2-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)-(2-phenylethyl)amino]-1,3-thiazole-4-carboxylate
CID 42892657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 55668642) is ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2cc(Cl)c(Cl)n2C)sc1C.
What is the InChIKey of ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is AGUASCBJEGNEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S/c1-4-29-20(28)17-13(2)30-21(24-17)26(11-10-14-8-6-5-7-9-14)19(27)16-12-15(22)18(23)25(16)3/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 466.39 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55668642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).