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

C18H18N2O3S — CID 76750180

IUPAC6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCCC(=O)Cc1nc2c(s1)C(=O)C(=C(O)c1ccc(C)nc1)CC2
InChIInChI=1S/C18H18N2O3S/c1-3-12(21)8-15-20-14-7-6-13(17(23)18(14)24-15)16(22)11-5-4-10(2)19-9-11/h4-5,9,22H,3,6-8H2,1-2H3
InChIKeyVRZFKISWJKATCC-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.47
Rot. Bonds4

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

6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 76750180) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID76750180
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCCC(=O)Cc1nc2c(s1)C(=O)C(=C(O)c1ccc(C)nc1)CC2
InChIInChI=1S/C18H18N2O3S/c1-3-12(21)8-15-20-14-7-6-13(17(23)18(14)24-15)16(22)11-5-4-10(2)19-9-11/h4-5,9,22H,3,6-8H2,1-2H3
InChIKeyVRZFKISWJKATCC-UHFFFAOYSA-N
XLogP3.47
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.47
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'}

Analyze 6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one with MolForge

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Related Compounds

4-Phenyl-2-(4-pyridyl)thiazole-5-carboxylic acid
CID 73012807
4-Methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
CID 2763489
2-(2-Methyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
CID 96608360
2-({Methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amino}methyl)nicotinic acid
CID 50968195
2-{[[(2-Isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]methyl}nicotinic acid
CID 50982721
2-Benzothiazol-2-yl-nicotinic acid
CID 854757
pythiDC
CID 122554526
2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 164641082
S-ethyl 2-[(6Z)-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]ethanethioate
CID 58265611
(6Z)-6-[(5-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one
CID 58265669
(6Z)-2-chloro-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
CID 58265689
(6Z)-6-[(6-fluoro-3-pyridinyl)-hydroxymethylidene]-2-(2-oxopropyl)-4,5-dihydro-1,3-benzothiazol-7-one
CID 58265767

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one (CID 76750180) is 6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one is CCC(=O)Cc1nc2c(s1)C(=O)C(=C(O)c1ccc(C)nc1)CC2.
What is the InChIKey of 6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is VRZFKISWJKATCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-12(21)8-15-20-14-7-6-13(17(23)18(14)24-15)16(22)11-5-4-10(2)19-9-11/h4-5,9,22H,3,6-8H2,1-2H3.
What are the key properties of 6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one?
6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 342.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(6-methyl-3-pyridinyl)methylidene]-2-(2-oxobutyl)-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 76750180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).