(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate

C20H17N3O2S — CID 16569520

IUPAC(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H17N3O2S/c24-20(11-10-19-22-17-4-1-2-5-18(17)26-19)25-14-15-6-8-16(9-7-15)23-13-3-12-21-23/h1-9,12-13H,10-11,14H2
InChIKeyUSNVHVJECATBLO-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.16
Rot. Bonds6

About (4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate

(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 16569520) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID16569520
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H17N3O2S/c24-20(11-10-19-22-17-4-1-2-5-18(17)26-19)25-14-15-6-8-16(9-7-15)23-13-3-12-21-23/h1-9,12-13H,10-11,14H2
InChIKeyUSNVHVJECATBLO-UHFFFAOYSA-N
XLogP4.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907506
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 47009526
(1-benzylimidazol-2-yl)methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 78858611
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2086298
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847006
(4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16571062
(4-pyrazol-1-ylphenyl)methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 27262826
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-pyrazol-1-ylbenzamide
CID 86991844
1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate (CID 16569520) is (4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate is O=C(CCc1nc2ccccc2s1)OCc1ccc(-n2cccn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is USNVHVJECATBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c24-20(11-10-19-22-17-4-1-2-5-18(17)26-19)25-14-15-6-8-16(9-7-15)23-13-3-12-21-23/h1-9,12-13H,10-11,14H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate?
(4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 363.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 16569520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).