1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C19H16N4O2S — CID 55645662

IUPAC1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4s3)cn2)n1
InChIInChI=1S/C19H16N4O2S/c1-12-9-13(2)23(22-12)17-8-7-14(10-20-17)19(24)25-11-18-21-15-5-3-4-6-16(15)26-18/h3-10H,11H2,1-2H3
InChIKeyKGINSCZYLKVRPA-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.85
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55645662) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55645662
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4s3)cn2)n1
InChIInChI=1S/C19H16N4O2S/c1-12-9-13(2)23(22-12)17-8-7-14(10-20-17)19(24)25-11-18-21-15-5-3-4-6-16(15)26-18/h3-10H,11H2,1-2H3
InChIKeyKGINSCZYLKVRPA-UHFFFAOYSA-N
XLogP3.85
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-fluorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644962
(4-methoxycarbonylphenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704944
(3-chlorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428242
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
butyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703799
(6-methoxynaphthalen-2-yl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55670712
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704701
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
2-(3-bromophenoxy)ethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644722
[2-(4-benzamidophenyl)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644829
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55705000

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55645662) is 1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4s3)cn2)n1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is KGINSCZYLKVRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-12-9-13(2)23(22-12)17-8-7-14(10-20-17)19(24)25-11-18-21-15-5-3-4-6-16(15)26-18/h3-10H,11H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 364.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55645662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).