[1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate

C20H15N3O3S — CID 18616054

IUPAC[1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate
SMILESCc1c(C(=O)c2cnn(C)c2OC(=O)c2ccccc2)ccc2scnc12
InChIInChI=1S/C20H15N3O3S/c1-12-14(8-9-16-17(12)21-11-27-16)18(24)15-10-22-23(2)19(15)26-20(25)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyVTCKKOSAGIXGGD-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.79
Rot. Bonds4

About [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate

[1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate (PubChem CID 18616054) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate
PubChem CID18616054
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name[1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate
SMILESCc1c(C(=O)c2cnn(C)c2OC(=O)c2ccccc2)ccc2scnc12
InChIInChI=1S/C20H15N3O3S/c1-12-14(8-9-16-17(12)21-11-27-16)18(24)15-10-22-23(2)19(15)26-20(25)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyVTCKKOSAGIXGGD-UHFFFAOYSA-N
XLogP3.79
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate 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 [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate?
The IUPAC name of [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate (CID 18616054) is [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate.
What is the SMILES notation for [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate?
The canonical SMILES for [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate is Cc1c(C(=O)c2cnn(C)c2OC(=O)c2ccccc2)ccc2scnc12.
What is the InChIKey of [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate?
The InChIKey is VTCKKOSAGIXGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-12-14(8-9-16-17(12)21-11-27-16)18(24)15-10-22-23(2)19(15)26-20(25)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate?
[1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate has a molecular weight of 377.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(4-methyl-1,3-benzothiazole-5-carbonyl)pyrazol-5-yl] benzoate is sourced from PubChem (CID 18616054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).