2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one

C19H19N3O3S — CID 76750163

IUPAC2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc(C(O)=C2CCc3nc(CC(=O)N4CCC4)sc3C2=O)cn1
InChIInChI=1S/C19H19N3O3S/c1-11-3-4-12(10-20-11)17(24)13-5-6-14-19(18(13)25)26-15(21-14)9-16(23)22-7-2-8-22/h3-4,10,24H,2,5-9H2,1H3
InChIKeyAHDFMOHOZTUAHE-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.72
Rot. Bonds3

About 2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one

2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 76750163) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID76750163
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc(C(O)=C2CCc3nc(CC(=O)N4CCC4)sc3C2=O)cn1
InChIInChI=1S/C19H19N3O3S/c1-11-3-4-12(10-20-11)17(24)13-5-6-14-19(18(13)25)26-15(21-14)9-16(23)22-7-2-8-22/h3-4,10,24H,2,5-9H2,1H3
InChIKeyAHDFMOHOZTUAHE-UHFFFAOYSA-N
XLogP2.72
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one (CID 76750163) is 2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one is Cc1ccc(C(O)=C2CCc3nc(CC(=O)N4CCC4)sc3C2=O)cn1.
What is the InChIKey of 2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is AHDFMOHOZTUAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-11-3-4-12(10-20-11)17(24)13-5-6-14-19(18(13)25)26-15(21-14)9-16(23)22-7-2-8-22/h3-4,10,24H,2,5-9H2,1H3.
What are the key properties of 2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 369.45 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-yl)-2-oxoethyl]-6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 76750163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).