ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate

C14H13NO4S — CID 101054338

IUPACethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate
SMILESCCOC(=O)N1c2ccccc2SC1C1C=COC1=O
InChIInChI=1S/C14H13NO4S/c1-2-18-14(17)15-10-5-3-4-6-11(10)20-12(15)9-7-8-19-13(9)16/h3-9,12H,2H2,1H3
InChIKeyGXGFQEVZBQYHIW-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.77
Rot. Bonds2

About ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate

ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate (PubChem CID 101054338) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate
PubChem CID101054338
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Nameethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate
SMILESCCOC(=O)N1c2ccccc2SC1C1C=COC1=O
InChIInChI=1S/C14H13NO4S/c1-2-18-14(17)15-10-5-3-4-6-11(10)20-12(15)9-7-8-19-13(9)16/h3-9,12H,2H2,1H3
InChIKeyGXGFQEVZBQYHIW-UHFFFAOYSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
CID 46894218
ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate
CID 101054336
ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate
CID 24947858
ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate
CID 99975659
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate
CID 139620868
ethyl (2R,3R)-3-bromo-4-oxo-2-phenyl-2,3-dihydroquinoline-1-carboxylate
CID 102120037
methyl 2-methylsulfonyl-2H-1,3-benzothiazole-3-carboxylate
CID 156507369
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
ethyl N-[(4aR,10aR)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
CID 51643935
ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
CID 51643934
ethyl 2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 11743637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate?
The IUPAC name of ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate (CID 101054338) is ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate is CCOC(=O)N1c2ccccc2SC1C1C=COC1=O.
What is the InChIKey of ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate?
The InChIKey is GXGFQEVZBQYHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-2-18-14(17)15-10-5-3-4-6-11(10)20-12(15)9-7-8-19-13(9)16/h3-9,12H,2H2,1H3.
What are the key properties of ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate?
ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate is sourced from PubChem (CID 101054338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).