(5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate

C17H13N3O3S — CID 166366546

IUPAC(5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
SMILESCc1ccc2sc(COC(=O)c3cc(-c4ccco4)n[nH]3)nc2c1
InChIInChI=1S/C17H13N3O3S/c1-10-4-5-15-12(7-10)18-16(24-15)9-23-17(21)13-8-11(19-20-13)14-3-2-6-22-14/h2-8H,9H2,1H3,(H,19,20)
InChIKeyCVSKCVIPQOREIH-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.94
Rot. Bonds4

About (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate

(5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate (PubChem CID 166366546) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name(5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
PubChem CID166366546
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name(5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
SMILESCc1ccc2sc(COC(=O)c3cc(-c4ccco4)n[nH]3)nc2c1
InChIInChI=1S/C17H13N3O3S/c1-10-4-5-15-12(7-10)18-16(24-15)9-23-17(21)13-8-11(19-20-13)14-3-2-6-22-14/h2-8H,9H2,1H3,(H,19,20)
InChIKeyCVSKCVIPQOREIH-UHFFFAOYSA-N
XLogP3.94
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-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 (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate (CID 166366546) is (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate is Cc1ccc2sc(COC(=O)c3cc(-c4ccco4)n[nH]3)nc2c1.
What is the InChIKey of (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is CVSKCVIPQOREIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-10-4-5-15-12(7-10)18-16(24-15)9-23-17(21)13-8-11(19-20-13)14-3-2-6-22-14/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
(5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 339.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3-benzothiazol-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 166366546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).