2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole

C25H25N3O3S — CID 46879682

IUPAC2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESc1ccc2c(c1)CC(c1nc3c(OCCC4CCOC4)cc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C25H25N3O3S/c1-2-4-21-17(3-1)9-19(15-31-21)25-28-24-22(30-8-6-16-5-7-29-14-16)10-18(11-23(24)32-25)20-12-26-27-13-20/h1-4,10-13,16,19H,5-9,14-15H2,(H,26,27)
InChIKeyZHSQTINQSPGGQO-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.21
Rot. Bonds6

About 2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole

2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 46879682) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID46879682
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESc1ccc2c(c1)CC(c1nc3c(OCCC4CCOC4)cc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C25H25N3O3S/c1-2-4-21-17(3-1)9-19(15-31-21)25-28-24-22(30-8-6-16-5-7-29-14-16)10-18(11-23(24)32-25)20-12-26-27-13-20/h1-4,10-13,16,19H,5-9,14-15H2,(H,26,27)
InChIKeyZHSQTINQSPGGQO-UHFFFAOYSA-N
XLogP5.21
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (CID 46879682) is 2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is c1ccc2c(c1)CC(c1nc3c(OCCC4CCOC4)cc(-c4cn[nH]c4)cc3s1)CO2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is ZHSQTINQSPGGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-2-4-21-17(3-1)9-19(15-31-21)25-28-24-22(30-8-6-16-5-7-29-14-16)10-18(11-23(24)32-25)20-12-26-27-13-20/h1-4,10-13,16,19H,5-9,14-15H2,(H,26,27).
What are the key properties of 2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 447.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(oxolan-3-yl)ethoxy]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 46879682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).