2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole

C20H17N3OS — CID 46879723

IUPAC2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C20H17N3OS/c1-12-2-5-18-14(6-12)7-15(11-24-18)20-23-17-4-3-13(8-19(17)25-20)16-9-21-22-10-16/h2-6,8-10,15H,7,11H2,1H3,(H,21,22)
InChIKeyVBWKFFIJVOOMTP-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.71
Rot. Bonds2

About 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole

2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 46879723) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID46879723
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C20H17N3OS/c1-12-2-5-18-14(6-12)7-15(11-24-18)20-23-17-4-3-13(8-19(17)25-20)16-9-21-22-10-16/h2-6,8-10,15H,7,11H2,1H3,(H,21,22)
InChIKeyVBWKFFIJVOOMTP-UHFFFAOYSA-N
XLogP4.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole with MolForge

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Related Compounds

3-(6-(1H-pyrazol-4-yl)benzo[d]thiazol-2-yl)-N-(3-(dimethylamino)propyl)chroman-6-carboxamide
CID 45375859
2-(Chroman-3-yl)-6-(pyridin-4-yl)benzo[d]thiazole
CID 46879639
2-(chroman-3-yl)-6-(1H-pyrazol-4-yl)benzo[d]thiazole
CID 46879641
2-(chroman-3-yl)-6-(3-methyl-1H-pyrazol-4-yl)benzo[d]thiazole
CID 46879642
2-(chroman-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)benzo[d]thiazole
CID 46879678
2-(chroman-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)benzo[d]thiazole
CID 46879679
2-(chroman-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)benzo[d]thiazole
CID 46879680
4-(2-(2-(chroman-3-yl)-6-(1H-pyrazol-4-yl)benzo[d]thiazol-4-yloxy)ethyl)morpholine
CID 46879681
2-(2-(chroman-3-yl)-6-(1H-pyrazol-4-yl)benzo[d]thiazol-4-yloxy)-N,N-dimethylethanamine
CID 46879720
N1-(2-(chroman-3-yl)-6-(1H-pyrazol-4-yl)benzo[d]thiazol-4-yl)-N1,N2,N2-trimethylethane-1,2-diamine
CID 46879721
2-(6-methoxychroman-3-yl)-6-(1H-pyrazol-4-yl)benzo[d]thiazole
CID 46879722
2-(6-chlorochroman-3-yl)-6-(1H-pyrazol-4-yl)benzo[d]thiazole
CID 46879724

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (CID 46879723) is 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is Cc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.
What is the InChIKey of 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is VBWKFFIJVOOMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-12-2-5-18-14(6-12)7-15(11-24-18)20-23-17-4-3-13(8-19(17)25-20)16-9-21-22-10-16/h2-6,8-10,15H,7,11H2,1H3,(H,21,22).
What are the key properties of 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 347.44 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 46879723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).