ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

C15H19N3O2S — CID 103570054

IUPACethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(-c3cnn(CC)c3)nc21
InChIInChI=1S/C15H19N3O2S/c1-3-18-9-10(8-16-18)14-17-13-11(15(19)20-4-2)6-5-7-12(13)21-14/h8-9,11H,3-7H2,1-2H3
InChIKeyJCWHVBWQYZWZTP-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.01
Rot. Bonds4

About ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (PubChem CID 103570054) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
PubChem CID103570054
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Nameethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(-c3cnn(CC)c3)nc21
InChIInChI=1S/C15H19N3O2S/c1-3-18-9-10(8-16-18)14-17-13-11(15(19)20-4-2)6-5-7-12(13)21-14/h8-9,11H,3-7H2,1-2H3
InChIKeyJCWHVBWQYZWZTP-UHFFFAOYSA-N
XLogP3.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-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 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (CID 103570054) is ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is CCOC(=O)C1CCCc2sc(-c3cnn(CC)c3)nc21.
What is the InChIKey of ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The InChIKey is JCWHVBWQYZWZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-18-9-10(8-16-18)14-17-13-11(15(19)20-4-2)6-5-7-12(13)21-14/h8-9,11H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 103570054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).