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

C18H18N2O4S — CID 4784350

IUPACethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C18H18N2O4S/c1-4-23-17(22)16-11(3)19-10(2)15(16)13(21)9-25-18-20-12-7-5-6-8-14(12)24-18/h5-8,19H,4,9H2,1-3H3
InChIKeyWZZOIQQOBWJKEK-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.92
Rot. Bonds6

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

ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4784350) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4784350
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nameethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C18H18N2O4S/c1-4-23-17(22)16-11(3)19-10(2)15(16)13(21)9-25-18-20-12-7-5-6-8-14(12)24-18/h5-8,19H,4,9H2,1-3H3
InChIKeyWZZOIQQOBWJKEK-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 4784350) is ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2o1.
What is the InChIKey of ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WZZOIQQOBWJKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-4-23-17(22)16-11(3)19-10(2)15(16)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 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-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 4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4784350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).