2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione

C16H9NO4S — CID 21184376

IUPAC2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione
SMILESCOc1cccc2c1C(=O)c1nc(-c3ccco3)sc1C2=O
InChIInChI=1S/C16H9NO4S/c1-20-9-5-2-4-8-11(9)14(19)12-15(13(8)18)22-16(17-12)10-6-3-7-21-10/h2-7H,1H3
InChIKeyQMVLNNDZQQMMHT-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.19
Rot. Bonds2

About 2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione

2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione (PubChem CID 21184376) has the molecular formula C16H9NO4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione.

Molecular Properties

Compound Name2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione
PubChem CID21184376
Molecular FormulaC16H9NO4S
Molecular Weight311.32 g/mol
Exact Mass311.03
IUPAC Name2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione
SMILESCOc1cccc2c1C(=O)c1nc(-c3ccco3)sc1C2=O
InChIInChI=1S/C16H9NO4S/c1-20-9-5-2-4-8-11(9)14(19)12-15(13(8)18)22-16(17-12)10-6-3-7-21-10/h2-7H,1H3
InChIKeyQMVLNNDZQQMMHT-UHFFFAOYSA-N
XLogP3.19
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)benzo[f][1,3]benzothiazole-4,9-dione
CID 10446437
2-(furan-2-yl)-7-methoxybenzo[f][1,3]benzothiazole-4,9-dione
CID 21184412
2-(furan-2-yl)-6-methylbenzo[f][1,3]benzothiazole-4,9-dione
CID 21184379
1,5-dimethoxyfluoren-9-one
CID 19594782
2-(furan-2-yl)-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 56552353
2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione
CID 21184398
N-[(2,3-dimethoxyphenyl)methyl]-2-(furan-2-yl)-N-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 36704502
methyl 9-methoxy-5,10-dioxobenzo[g]quinoline-4-carboxylate
CID 15757705
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
4-(2,4-difluorophenyl)-2-(furan-2-yl)-5-methyl-1,3-thiazole
CID 32501061
6-(furan-2-yl)-3-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-amine
CID 93216189
6-(2,3-dimethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45493692

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione?
The IUPAC name of 2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione (CID 21184376) is 2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione.
What is the SMILES notation for 2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione?
The canonical SMILES for 2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione is COc1cccc2c1C(=O)c1nc(-c3ccco3)sc1C2=O.
What is the InChIKey of 2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione?
The InChIKey is QMVLNNDZQQMMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO4S/c1-20-9-5-2-4-8-11(9)14(19)12-15(13(8)18)22-16(17-12)10-6-3-7-21-10/h2-7H,1H3.
What are the key properties of 2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione?
2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione has a molecular weight of 311.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-methoxybenzo[f][1,3]benzothiazole-4,9-dione is sourced from PubChem (CID 21184376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).