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

C20H17N3O2S — CID 46879680

IUPAC2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCOc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIInChI=1S/C20H17N3O2S/c1-24-17-7-13(15-9-21-22-10-15)8-18-19(17)23-20(26-18)14-6-12-4-2-3-5-16(12)25-11-14/h2-5,7-10,14H,6,11H2,1H3,(H,21,22)
InChIKeyGUDYTHBWPHXZNU-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.41
Rot. Bonds3

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

2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 46879680) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID46879680
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCOc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIInChI=1S/C20H17N3O2S/c1-24-17-7-13(15-9-21-22-10-15)8-18-19(17)23-20(26-18)14-6-12-4-2-3-5-16(12)25-11-14/h2-5,7-10,14H,6,11H2,1H3,(H,21,22)
InChIKeyGUDYTHBWPHXZNU-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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (CID 46879680) is 2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is COc1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is GUDYTHBWPHXZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-24-17-7-13(15-9-21-22-10-15)8-18-19(17)23-20(26-18)14-6-12-4-2-3-5-16(12)25-11-14/h2-5,7-10,14H,6,11H2,1H3,(H,21,22).
What are the key properties of 2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-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-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 46879680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).