[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate

C17H22N2O3S — CID 167387496

IUPAC[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)C1=NOC(C)(C(=O)O/N=C2\CCCc3sccc32)C1
InChIInChI=1S/C17H22N2O3S/c1-16(2,3)14-10-17(4,22-19-14)15(20)21-18-12-6-5-7-13-11(12)8-9-23-13/h8-9H,5-7,10H2,1-4H3/b18-12+
InChIKeyKNLKUEYUEKFUHS-LDADJPATSA-N
MW334.44 g/mol
LogP3.91
Rot. Bonds2

About [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate

[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167387496) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID167387496
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)C1=NOC(C)(C(=O)O/N=C2\CCCc3sccc32)C1
InChIInChI=1S/C17H22N2O3S/c1-16(2,3)14-10-17(4,22-19-14)15(20)21-18-12-6-5-7-13-11(12)8-9-23-13/h8-9H,5-7,10H2,1-4H3/b18-12+
InChIKeyKNLKUEYUEKFUHS-LDADJPATSA-N
XLogP3.91
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 167387496) is [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is CC(C)(C)C1=NOC(C)(C(=O)O/N=C2\CCCc3sccc32)C1.
What is the InChIKey of [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is KNLKUEYUEKFUHS-LDADJPATSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-16(2,3)14-10-17(4,22-19-14)15(20)21-18-12-6-5-7-13-11(12)8-9-23-13/h8-9H,5-7,10H2,1-4H3/b18-12+.
What are the key properties of [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167387496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).