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

C14H21NO2S — CID 112682520

IUPACethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)C(C)(C)CC(C)(C)C2
InChIInChI=1S/C14H21NO2S/c1-6-17-12(16)11-15-9-7-13(2,3)8-14(4,5)10(9)18-11/h6-8H2,1-5H3
InChIKeySSLHHJADQNKONL-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.57
Rot. Bonds2

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

ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate (PubChem CID 112682520) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate
PubChem CID112682520
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)C(C)(C)CC(C)(C)C2
InChIInChI=1S/C14H21NO2S/c1-6-17-12(16)11-15-9-7-13(2,3)8-14(4,5)10(9)18-11/h6-8H2,1-5H3
InChIKeySSLHHJADQNKONL-UHFFFAOYSA-N
XLogP3.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate (CID 112682520) is ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate is CCOC(=O)c1nc2c(s1)C(C)(C)CC(C)(C)C2.
What is the InChIKey of ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate?
The InChIKey is SSLHHJADQNKONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-6-17-12(16)11-15-9-7-13(2,3)8-14(4,5)10(9)18-11/h6-8H2,1-5H3.
What are the key properties of ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate?
ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate has a molecular weight of 267.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 112682520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).