ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate

C18H22N2O4S — CID 60617107

IUPACethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Cn2c3c(sc2=O)CCCC3)c1C
InChIInChI=1S/C18H22N2O4S/c1-4-24-17(22)15-10(2)16(19-11(15)3)13(21)9-20-12-7-5-6-8-14(12)25-18(20)23/h19H,4-9H2,1-3H3
InChIKeyWGEUBEXONKPHKE-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.79
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 60617107) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID60617107
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Cn2c3c(sc2=O)CCCC3)c1C
InChIInChI=1S/C18H22N2O4S/c1-4-24-17(22)15-10(2)16(19-11(15)3)13(21)9-20-12-7-5-6-8-14(12)25-18(20)23/h19H,4-9H2,1-3H3
InChIKeyWGEUBEXONKPHKE-UHFFFAOYSA-N
XLogP2.79
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7823945
ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7917535
ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41420569
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712
ethyl 5-[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7916666
ethyl 5-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7618445
ethyl 5-[2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2126013
ethyl 2,4-dimethyl-5-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7583975
ethyl 5-[2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56526840
ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 17391582

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate (CID 60617107) is ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c3c(sc2=O)CCCC3)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WGEUBEXONKPHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-24-17(22)15-10(2)16(19-11(15)3)13(21)9-20-12-7-5-6-8-14(12)25-18(20)23/h19H,4-9H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-(2-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 60617107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).