2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one

C30H21N3O2S — CID 4157585

IUPAC2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)o1
InChIInChI=1S/C30H21N3O2S/c1-20-16-17-26(35-20)28-22(19-33(32-28)23-12-6-3-7-13-23)18-24(29(34)21-10-4-2-5-11-21)30-31-25-14-8-9-15-27(25)36-30/h2-19H,1H3
InChIKeyGQIKXLYKGRWQLI-UHFFFAOYSA-N
MW487.58 g/mol
LogP7.47
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one

2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one (PubChem CID 4157585) has the molecular formula C30H21N3O2S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
PubChem CID4157585
Molecular FormulaC30H21N3O2S
Molecular Weight487.58 g/mol
Exact Mass487.14
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)o1
InChIInChI=1S/C30H21N3O2S/c1-20-16-17-26(35-20)28-22(19-33(32-28)23-12-6-3-7-13-23)18-24(29(34)21-10-4-2-5-11-21)30-31-25-14-8-9-15-27(25)36-30/h2-19H,1H3
InChIKeyGQIKXLYKGRWQLI-UHFFFAOYSA-N
XLogP7.47
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one (CID 4157585) is 2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one is Cc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)o1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
The InChIKey is GQIKXLYKGRWQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O2S/c1-20-16-17-26(35-20)28-22(19-33(32-28)23-12-6-3-7-13-23)18-24(29(34)21-10-4-2-5-11-21)30-31-25-14-8-9-15-27(25)36-30/h2-19H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one has a molecular weight of 487.58 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 4157585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).