2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine

C23H24N4O2S — CID 46879720

IUPAC2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIInChI=1S/C23H24N4O2S/c1-27(2)7-8-28-20-10-16(18-12-24-25-13-18)11-21-22(20)26-23(30-21)17-9-15-5-3-4-6-19(15)29-14-17/h3-6,10-13,17H,7-9,14H2,1-2H3,(H,24,25)
InChIKeyZGUUKCRQBSGXTR-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.35
Rot. Bonds6

About 2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine

2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine (PubChem CID 46879720) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine
PubChem CID46879720
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIInChI=1S/C23H24N4O2S/c1-27(2)7-8-28-20-10-16(18-12-24-25-13-18)11-21-22(20)26-23(30-21)17-9-15-5-3-4-6-19(15)29-14-17/h3-6,10-13,17H,7-9,14H2,1-2H3,(H,24,25)
InChIKeyZGUUKCRQBSGXTR-UHFFFAOYSA-N
XLogP4.35
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine (CID 46879720) is 2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12.
What is the InChIKey of 2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is ZGUUKCRQBSGXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-27(2)7-8-28-20-10-16(18-12-24-25-13-18)11-21-22(20)26-23(30-21)17-9-15-5-3-4-6-19(15)29-14-17/h3-6,10-13,17H,7-9,14H2,1-2H3,(H,24,25).
What are the key properties of 2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine?
2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 420.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 46879720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).