ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

C12H17NO2S — CID 64752018

IUPACethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)C(C)CC(C)C2
InChIInChI=1S/C12H17NO2S/c1-4-15-12(14)11-13-9-6-7(2)5-8(3)10(9)16-11/h7-8H,4-6H2,1-3H3
InChIKeyWABFAAPQPQUEJC-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.01
Rot. Bonds2

About ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate (PubChem CID 64752018) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
PubChem CID64752018
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)C(C)CC(C)C2
InChIInChI=1S/C12H17NO2S/c1-4-15-12(14)11-13-9-6-7(2)5-8(3)10(9)16-11/h7-8H,4-6H2,1-3H3
InChIKeyWABFAAPQPQUEJC-UHFFFAOYSA-N
XLogP3.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate (CID 64752018) is ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate is CCOC(=O)c1nc2c(s1)C(C)CC(C)C2.
What is the InChIKey of ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The InChIKey is WABFAAPQPQUEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-15-12(14)11-13-9-6-7(2)5-8(3)10(9)16-11/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate has a molecular weight of 239.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 64752018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).