ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate

C11H11NO3S — CID 66702634

IUPACethyl 6-methoxy-1,2-benzothiazole-3-carboxylate
SMILESCCOC(=O)c1nsc2cc(OC)ccc12
InChIInChI=1S/C11H11NO3S/c1-3-15-11(13)10-8-5-4-7(14-2)6-9(8)16-12-10/h4-6H,3H2,1-2H3
InChIKeyVSZWWEMXQRFTOM-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.48
Rot. Bonds3

About ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate

ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate (PubChem CID 66702634) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methoxy-1,2-benzothiazole-3-carboxylate
PubChem CID66702634
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 6-methoxy-1,2-benzothiazole-3-carboxylate
SMILESCCOC(=O)c1nsc2cc(OC)ccc12
InChIInChI=1S/C11H11NO3S/c1-3-15-11(13)10-8-5-4-7(14-2)6-9(8)16-12-10/h4-6H,3H2,1-2H3
InChIKeyVSZWWEMXQRFTOM-UHFFFAOYSA-N
XLogP2.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 1,3-dihydroxy-6-methoxynaphthalene-2-carboxylate
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ethyl 6-methoxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
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CID 161291162
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ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
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CID 149293605

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate?
The IUPAC name of ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate (CID 66702634) is ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate is CCOC(=O)c1nsc2cc(OC)ccc12.
What is the InChIKey of ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate?
The InChIKey is VSZWWEMXQRFTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-3-15-11(13)10-8-5-4-7(14-2)6-9(8)16-12-10/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate?
ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate has a molecular weight of 237.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate is sourced from PubChem (CID 66702634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).