tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate

C18H24N2O4S — CID 171660408

IUPACtert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3c(s2)C(=O)/C(=C/O)CC3)CC1
InChIInChI=1S/C18H24N2O4S/c1-18(2,3)24-17(23)20-8-6-11(7-9-20)16-19-13-5-4-12(10-21)14(22)15(13)25-16/h10-11,21H,4-9H2,1-3H3/b12-10+
InChIKeyAGFSHJCEQZQFTQ-ZRDIBKRKSA-N
MW364.47 g/mol
LogP3.83
Rot. Bonds1

About tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate (PubChem CID 171660408) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
PubChem CID171660408
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nametert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3c(s2)C(=O)/C(=C/O)CC3)CC1
InChIInChI=1S/C18H24N2O4S/c1-18(2,3)24-17(23)20-8-6-11(7-9-20)16-19-13-5-4-12(10-21)14(22)15(13)25-16/h10-11,21H,4-9H2,1-3H3/b12-10+
InChIKeyAGFSHJCEQZQFTQ-ZRDIBKRKSA-N
XLogP3.83
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate (CID 171660408) is tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc3c(s2)C(=O)/C(=C/O)CC3)CC1.
What is the InChIKey of tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is AGFSHJCEQZQFTQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-18(2,3)24-17(23)20-8-6-11(7-9-20)16-19-13-5-4-12(10-21)14(22)15(13)25-16/h10-11,21H,4-9H2,1-3H3/b12-10+.
What are the key properties of tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6E)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171660408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).