(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate

C14H17N3O2S — CID 71970256

IUPAC(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate
SMILESCCc1nc2c(s1)C(OC(=O)c1cnn(C)c1)CCC2
InChIInChI=1S/C14H17N3O2S/c1-3-12-16-10-5-4-6-11(13(10)20-12)19-14(18)9-7-15-17(2)8-9/h7-8,11H,3-6H2,1-2H3
InChIKeyYZDBJCMGNJAICO-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.67
Rot. Bonds3

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

(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate (PubChem CID 71970256) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate
PubChem CID71970256
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate
SMILESCCc1nc2c(s1)C(OC(=O)c1cnn(C)c1)CCC2
InChIInChI=1S/C14H17N3O2S/c1-3-12-16-10-5-4-6-11(13(10)20-12)19-14(18)9-7-15-17(2)8-9/h7-8,11H,3-6H2,1-2H3
InChIKeyYZDBJCMGNJAICO-UHFFFAOYSA-N
XLogP2.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-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 (2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate?
The IUPAC name of (2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate (CID 71970256) is (2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate?
The canonical SMILES for (2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate is CCc1nc2c(s1)C(OC(=O)c1cnn(C)c1)CCC2.
What is the InChIKey of (2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate?
The InChIKey is YZDBJCMGNJAICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-12-16-10-5-4-6-11(13(10)20-12)19-14(18)9-7-15-17(2)8-9/h7-8,11H,3-6H2,1-2H3.
What are the key properties of (2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate?
(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate has a molecular weight of 291.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl) 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 71970256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).