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

C20H17N3O2S — CID 46879722

IUPAC2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCOc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C20H17N3O2S/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-4-2-12(8-19(17)26-20)15-9-21-22-10-15/h2-5,7-10,14H,6,11H2,1H3,(H,21,22)
InChIKeyYGFCQQLWHHYKBO-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.41
Rot. Bonds3

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

2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 46879722) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID46879722
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCOc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C20H17N3O2S/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-4-2-12(8-19(17)26-20)15-9-21-22-10-15/h2-5,7-10,14H,6,11H2,1H3,(H,21,22)
InChIKeyYGFCQQLWHHYKBO-UHFFFAOYSA-N
XLogP4.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 44634494
CID 44634494
CID 45375859
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CID 46879641
CID 46879641
CID 46879642
CID 46879642
CID 46879678
CID 46879678
CID 46879679
CID 46879679
CID 46879680
CID 46879680
CID 46879681
CID 46879681
CID 46879720
CID 46879720
CID 46879721
CID 46879721
CID 46879723
CID 46879723
CID 46879724
CID 46879724

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (CID 46879722) is 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is COc1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.
What is the InChIKey of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is YGFCQQLWHHYKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-4-2-12(8-19(17)26-20)15-9-21-22-10-15/h2-5,7-10,14H,6,11H2,1H3,(H,21,22).
What are the key properties of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 363.44 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 46879722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).