1,3-benzothiazole;2H-chromene;zinc

C16H13NOSZn — CID 174554899

IUPAC1,3-benzothiazole;2H-chromene;zinc
SMILESC1=Cc2ccccc2OC1.[Zn].c1ccc2scnc2c1
InChIInChI=1S/C9H8O.C7H5NS.Zn/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-7-6(3-1)8-5-9-7;/h1-6H,7H2;1-5H;
InChIKeyUVAVXPKKHOHNCA-UHFFFAOYSA-N
MW332.74 g/mol
LogP4.39
Rot. Bonds

About 1,3-benzothiazole;2H-chromene;zinc

1,3-benzothiazole;2H-chromene;zinc (PubChem CID 174554899) has the molecular formula C16H13NOSZn and a molecular weight of 332.74 g/mol. Its IUPAC name is 1,3-benzothiazole;2H-chromene;zinc.

Molecular Properties

Compound Name1,3-benzothiazole;2H-chromene;zinc
PubChem CID174554899
Molecular FormulaC16H13NOSZn
Molecular Weight332.74 g/mol
Exact Mass331.00
IUPAC Name1,3-benzothiazole;2H-chromene;zinc
SMILESC1=Cc2ccccc2OC1.[Zn].c1ccc2scnc2c1
InChIInChI=1S/C9H8O.C7H5NS.Zn/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-7-6(3-1)8-5-9-7;/h1-6H,7H2;1-5H;
InChIKeyUVAVXPKKHOHNCA-UHFFFAOYSA-N
XLogP4.39
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
2-(Phenoxymethyl)-1,3-benzothiazole
CID 700590
6-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(2-Benzothiazolyl)coumarin
CID 395989
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
2-(3-Methoxyphenyl)-1,3-benzothiazole
CID 833673
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210958
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210959
5-Fluoro-2-(4-methoxyphenyl)-1,3-benzothiazole
CID 11521752

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;2H-chromene;zinc?
The IUPAC name of 1,3-benzothiazole;2H-chromene;zinc (CID 174554899) is 1,3-benzothiazole;2H-chromene;zinc.
What is the SMILES notation for 1,3-benzothiazole;2H-chromene;zinc?
The canonical SMILES for 1,3-benzothiazole;2H-chromene;zinc is C1=Cc2ccccc2OC1.[Zn].c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;2H-chromene;zinc?
The InChIKey is UVAVXPKKHOHNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C7H5NS.Zn/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-7-6(3-1)8-5-9-7;/h1-6H,7H2;1-5H;.
What are the key properties of 1,3-benzothiazole;2H-chromene;zinc?
1,3-benzothiazole;2H-chromene;zinc has a molecular weight of 332.74 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;2H-chromene;zinc is sourced from PubChem (CID 174554899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).