ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate

C20H21N3O3S — CID 39015574

IUPACethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccccc3C)cs2)c1C
InChIInChI=1S/C20H21N3O3S/c1-5-26-19(25)16-12(3)17(21-13(16)4)18(24)23-20-22-15(10-27-20)14-9-7-6-8-11(14)2/h6-10,21H,5H2,1-4H3,(H,22,23,24)
InChIKeyAQSPZHRKQXNNOT-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.49
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 39015574) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID39015574
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccccc3C)cs2)c1C
InChIInChI=1S/C20H21N3O3S/c1-5-26-19(25)16-12(3)17(21-13(16)4)18(24)23-20-22-15(10-27-20)14-9-7-6-8-11(14)2/h6-10,21H,5H2,1-4H3,(H,22,23,24)
InChIKeyAQSPZHRKQXNNOT-UHFFFAOYSA-N
XLogP4.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

4-acetyl-3,5-dimethyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 8871994
4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 2523404
ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
CID 959524
ethyl 2-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]benzoate
CID 1477063
N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 39016403
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
4-acetyl-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 36538234
2-(2-methoxyethylamino)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 119711421
ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 39015574) is ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2nc(-c3ccccc3C)cs2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AQSPZHRKQXNNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-5-26-19(25)16-12(3)17(21-13(16)4)18(24)23-20-22-15(10-27-20)14-9-7-6-8-11(14)2/h6-10,21H,5H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[[4-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 39015574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).