1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione

C15H11NO3S — CID 43321384

IUPAC1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione
SMILESCc1occc1C(=O)CC(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H11NO3S/c1-9-10(6-7-19-9)12(17)8-13(18)15-16-11-4-2-3-5-14(11)20-15/h2-7H,8H2,1H3
InChIKeyBJXMYBBLHJMLLJ-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.65
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione

1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione (PubChem CID 43321384) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione
PubChem CID43321384
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione
SMILESCc1occc1C(=O)CC(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H11NO3S/c1-9-10(6-7-19-9)12(17)8-13(18)15-16-11-4-2-3-5-14(11)20-15/h2-7H,8H2,1H3
InChIKeyBJXMYBBLHJMLLJ-UHFFFAOYSA-N
XLogP3.65
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-methylfuran-3-carbohydrazide
CID 9472811
1-(1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)ethanone
CID 43235787
1-(1,3-benzothiazol-2-yl)-3-ethylpentan-1-one
CID 43166671
1-(1,3-benzothiazol-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 104770850
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 113457171
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 9224009
2-(2-methylfuran-3-yl)-1,3-benzothiazole
CID 3264944
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
2-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide
CID 63581699
N-(2-methylphenyl)-1,3-benzothiazole-2-carboxamide
CID 2445261

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione (CID 43321384) is 1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione is Cc1occc1C(=O)CC(=O)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
The InChIKey is BJXMYBBLHJMLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-9-10(6-7-19-9)12(17)8-13(18)15-16-11-4-2-3-5-14(11)20-15/h2-7H,8H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione has a molecular weight of 285.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(2-methylfuran-3-yl)propane-1,3-dione is sourced from PubChem (CID 43321384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).