ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate

C21H23N3O3S — CID 45106297

IUPACethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)Nc2nccs2)c1C
InChIInChI=1S/C21H23N3O3S/c1-4-27-20(26)17-13-18(16-7-5-14(2)6-8-16)24(15(17)3)11-9-19(25)23-21-22-10-12-28-21/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,22,23,25)
InChIKeyUSYCBWCTQRYMFL-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.43
Rot. Bonds7

About ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate

ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate (PubChem CID 45106297) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate
PubChem CID45106297
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)Nc2nccs2)c1C
InChIInChI=1S/C21H23N3O3S/c1-4-27-20(26)17-13-18(16-7-5-14(2)6-8-16)24(15(17)3)11-9-19(25)23-21-22-10-12-28-21/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,22,23,25)
InChIKeyUSYCBWCTQRYMFL-UHFFFAOYSA-N
XLogP4.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate (CID 45106297) is ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)Nc2nccs2)c1C.
What is the InChIKey of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate?
The InChIKey is USYCBWCTQRYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-27-20(26)17-13-18(16-7-5-14(2)6-8-16)24(15(17)3)11-9-19(25)23-21-22-10-12-28-21/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,22,23,25).
What are the key properties of ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate?
ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]pyrrole-3-carboxylate is sourced from PubChem (CID 45106297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).