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

C19H14ClN3OS — CID 46879724

IUPAC2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESClc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C19H14ClN3OS/c20-15-2-4-17-12(6-15)5-13(10-24-17)19-23-16-3-1-11(7-18(16)25-19)14-8-21-22-9-14/h1-4,6-9,13H,5,10H2,(H,21,22)
InChIKeyUZCCTVAKBCSSGF-UHFFFAOYSA-N
MW367.86 g/mol
LogP5.06
Rot. Bonds2

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

2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 46879724) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID46879724
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC Name2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESClc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C19H14ClN3OS/c20-15-2-4-17-12(6-15)5-13(10-24-17)19-23-16-3-1-11(7-18(16)25-19)14-8-21-22-9-14/h1-4,6-9,13H,5,10H2,(H,21,22)
InChIKeyUZCCTVAKBCSSGF-UHFFFAOYSA-N
XLogP5.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.86
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-methylchroman-3-yl)-6-(1H-pyrazol-4-yl)benzo[d]thiazole
CID 46879723
2-(6-fluorochroman-3-yl)-6-(1H-pyrazol-4-yl)benzo[d]thiazole
CID 46879760
2-(chroman-3-yl)-6-(1H-pyrazol-4-yl)-4-(2-(tetrahydrofuran-3-yl)ethoxy)benzo[d]thiazole
CID 46879682

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (CID 46879724) is 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is Clc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is UZCCTVAKBCSSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS/c20-15-2-4-17-12(6-15)5-13(10-24-17)19-23-16-3-1-11(7-18(16)25-19)14-8-21-22-9-14/h1-4,6-9,13H,5,10H2,(H,21,22).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 367.86 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 46879724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).