ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate

C16H15NO2S — CID 46894218

IUPACethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
SMILESCCOC(=O)N1c2ccccc2SC1c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-2-19-16(18)17-13-10-6-7-11-14(13)20-15(17)12-8-4-3-5-9-12/h3-11,15H,2H2,1H3
InChIKeyNWRVRUFCOMMCGG-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.45
Rot. Bonds2

About ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate

ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate (PubChem CID 46894218) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
PubChem CID46894218
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Nameethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
SMILESCCOC(=O)N1c2ccccc2SC1c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-2-19-16(18)17-13-10-6-7-11-14(13)20-15(17)12-8-4-3-5-9-12/h3-11,15H,2H2,1H3
InChIKeyNWRVRUFCOMMCGG-UHFFFAOYSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate
CID 101054336
ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate
CID 101054338
ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate
CID 99975659
ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate
CID 24947858
ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate
CID 102120037
ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate
CID 11935778
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate
CID 139620868
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide
CID 174480270
methyl 2-methylsulfonyl-2H-1,3-benzothiazole-3-carboxylate
CID 156507369
ethyl 4-oxo-2,3-diphenyl-1,3-thiazolidine-5-carboxylate
CID 117065587

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate?
The IUPAC name of ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate (CID 46894218) is ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate is CCOC(=O)N1c2ccccc2SC1c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate?
The InChIKey is NWRVRUFCOMMCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-2-19-16(18)17-13-10-6-7-11-14(13)20-15(17)12-8-4-3-5-9-12/h3-11,15H,2H2,1H3.
What are the key properties of ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate?
ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate is sourced from PubChem (CID 46894218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).