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

C13H19NO2S — CID 55106439

IUPACethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)CC(C(C)C)CC2
InChIInChI=1S/C13H19NO2S/c1-4-16-13(15)12-14-10-6-5-9(8(2)3)7-11(10)17-12/h8-9H,4-7H2,1-3H3
InChIKeyGQTYQHYAEOHNNB-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.08
Rot. Bonds3

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

ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate (PubChem CID 55106439) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
PubChem CID55106439
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)CC(C(C)C)CC2
InChIInChI=1S/C13H19NO2S/c1-4-16-13(15)12-14-10-6-5-9(8(2)3)7-11(10)17-12/h8-9H,4-7H2,1-3H3
InChIKeyGQTYQHYAEOHNNB-UHFFFAOYSA-N
XLogP3.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate (CID 55106439) is ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate is CCOC(=O)c1nc2c(s1)CC(C(C)C)CC2.
What is the InChIKey of ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The InChIKey is GQTYQHYAEOHNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-16-13(15)12-14-10-6-5-9(8(2)3)7-11(10)17-12/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 55106439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).