ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate

C10H13NO2S — CID 143112264

IUPACethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)C1=CC2=C(CC1)NCS2
InChIInChI=1S/C10H13NO2S/c1-2-13-10(12)7-3-4-8-9(5-7)14-6-11-8/h5,11H,2-4,6H2,1H3
InChIKeyRMVPISWLWOVBAP-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.78
Rot. Bonds2

About ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate

ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate (PubChem CID 143112264) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate
PubChem CID143112264
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Nameethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)C1=CC2=C(CC1)NCS2
InChIInChI=1S/C10H13NO2S/c1-2-13-10(12)7-3-4-8-9(5-7)14-6-11-8/h5,11H,2-4,6H2,1H3
InChIKeyRMVPISWLWOVBAP-UHFFFAOYSA-N
XLogP1.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl cycloundecene-1-carboxylate
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ethyl 3,4-dihydropyrido[1,2-a]indole-2-carboxylate
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ethyl 1,2-dihydrobenzo[h]quinoline-3-carboxylate
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propyl 3-oxocyclopentene-1-carboxylate
CID 102436268
ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl 3-fluoro-4-[(2-methyl-1H-indol-3-yl)methyl]cyclohexa-1,3-diene-1-carboxylate
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ethyl 5,6-dihydroindolizine-7-carboxylate
CID 24972449
ethyl 5-fluoro-6-methyl-1,2-dihydroquinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate (CID 143112264) is ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate is CCOC(=O)C1=CC2=C(CC1)NCS2.
What is the InChIKey of ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate?
The InChIKey is RMVPISWLWOVBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-2-13-10(12)7-3-4-8-9(5-7)14-6-11-8/h5,11H,2-4,6H2,1H3.
What are the key properties of ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate?
ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate has a molecular weight of 211.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,5-tetrahydro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 143112264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).