ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H18N2O4S — CID 2121288

IUPACethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3o2)c1C
InChIInChI=1S/C18H18N2O4S/c1-4-23-17(22)15-10(2)16(19-11(15)3)13(21)9-25-18-20-12-7-5-6-8-14(12)24-18/h5-8,19H,4,9H2,1-3H3
InChIKeyUGBGWBOXINDNIW-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.92
Rot. Bonds6

About ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2121288) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2121288
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nameethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3o2)c1C
InChIInChI=1S/C18H18N2O4S/c1-4-23-17(22)15-10(2)16(19-11(15)3)13(21)9-25-18-20-12-7-5-6-8-14(12)24-18/h5-8,19H,4,9H2,1-3H3
InChIKeyUGBGWBOXINDNIW-UHFFFAOYSA-N
XLogP3.92
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-{[(1,3-benzoxazol-2-ylthio)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 1248388
ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2388578
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2620910
2-(1,3-Benzoxazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone
CID 2620914
Ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 2620947
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 2620950
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 3459088
Diethyl 5-(2-(benzo[d]oxazol-2-ylthio)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 4060083
Ethyl 5-acetyl-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3379825
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17395003
methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 77461111
Methyl 2-{[(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 6467791

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2121288) is ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3o2)c1C.
What is the InChIKey of ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UGBGWBOXINDNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-4-23-17(22)15-10(2)16(19-11(15)3)13(21)9-25-18-20-12-7-5-6-8-14(12)24-18/h5-8,19H,4,9H2,1-3H3.
What are the key properties of ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2121288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).