2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole

C20H17N3OS — CID 46879642

IUPAC2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCc1[nH]ncc1-c1ccc2nc(C3COc4ccccc4C3)sc2c1
InChIInChI=1S/C20H17N3OS/c1-12-16(10-21-23-12)13-6-7-17-19(9-13)25-20(22-17)15-8-14-4-2-3-5-18(14)24-11-15/h2-7,9-10,15H,8,11H2,1H3,(H,21,23)
InChIKeyHYYCOZGWOGLTMB-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.71
Rot. Bonds2

About 2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole

2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 46879642) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID46879642
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCc1[nH]ncc1-c1ccc2nc(C3COc4ccccc4C3)sc2c1
InChIInChI=1S/C20H17N3OS/c1-12-16(10-21-23-12)13-6-7-17-19(9-13)25-20(22-17)15-8-14-4-2-3-5-18(14)24-11-15/h2-7,9-10,15H,8,11H2,1H3,(H,21,23)
InChIKeyHYYCOZGWOGLTMB-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

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Related Compounds

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CID 46879639
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CID 46879641
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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 46879722
CID 46879722
CID 46879723
CID 46879723
CID 46879724
CID 46879724

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole (CID 46879642) is 2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole is Cc1[nH]ncc1-c1ccc2nc(C3COc4ccccc4C3)sc2c1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is HYYCOZGWOGLTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-12-16(10-21-23-12)13-6-7-17-19(9-13)25-20(22-17)15-8-14-4-2-3-5-18(14)24-11-15/h2-7,9-10,15H,8,11H2,1H3,(H,21,23).
What are the key properties of 2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole?
2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-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-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 46879642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).