methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate

C18H18N2O4S — CID 76750146

IUPACmethyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate
SMILESCCc1ccc(C(O)=C2CCc3nc(CC(=O)OC)sc3C2=O)cn1
InChIInChI=1S/C18H18N2O4S/c1-3-11-5-4-10(9-19-11)16(22)12-6-7-13-18(17(12)23)25-14(20-13)8-15(21)24-2/h4-5,9,22H,3,6-8H2,1-2H3
InChIKeyFNOCCMRDAZASFM-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate

methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate (PubChem CID 76750146) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate
PubChem CID76750146
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate
SMILESCCc1ccc(C(O)=C2CCc3nc(CC(=O)OC)sc3C2=O)cn1
InChIInChI=1S/C18H18N2O4S/c1-3-11-5-4-10(9-19-11)16(22)12-6-7-13-18(17(12)23)25-14(20-13)8-15(21)24-2/h4-5,9,22H,3,6-8H2,1-2H3
InChIKeyFNOCCMRDAZASFM-UHFFFAOYSA-N
XLogP2.91
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate?
The IUPAC name of methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate (CID 76750146) is methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate is CCc1ccc(C(O)=C2CCc3nc(CC(=O)OC)sc3C2=O)cn1.
What is the InChIKey of methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate?
The InChIKey is FNOCCMRDAZASFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-11-5-4-10(9-19-11)16(22)12-6-7-13-18(17(12)23)25-14(20-13)8-15(21)24-2/h4-5,9,22H,3,6-8H2,1-2H3.
What are the key properties of methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate?
methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate has a molecular weight of 358.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(6-ethyl-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetate is sourced from PubChem (CID 76750146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).