ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate

C10H11NO3S — CID 14955933

IUPACethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C10H11NO3S/c1-2-14-10(13)9-11-6-4-3-5-7(12)8(6)15-9/h2-5H2,1H3
InChIKeyZZMWDVVCXPSVTQ-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.84
Rot. Bonds2

About ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate

ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate (PubChem CID 14955933) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate
PubChem CID14955933
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Nameethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C10H11NO3S/c1-2-14-10(13)9-11-6-4-3-5-7(12)8(6)15-9/h2-5H2,1H3
InChIKeyZZMWDVVCXPSVTQ-UHFFFAOYSA-N
XLogP1.84
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate (CID 14955933) is ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate is CCOC(=O)c1nc2c(s1)C(=O)CCC2.
What is the InChIKey of ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate?
The InChIKey is ZZMWDVVCXPSVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-2-14-10(13)9-11-6-4-3-5-7(12)8(6)15-9/h2-5H2,1H3.
What are the key properties of ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate?
ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate has a molecular weight of 225.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 14955933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).