(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide

C31H22N4O2S — CID 2347670

IUPAC(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C31H22N4O2S/c36-28(32-31-33-30-24-12-6-4-8-20(24)14-16-27(30)38-31)17-15-22-19-35(23-10-2-1-3-11-23)34-29(22)26-18-21-9-5-7-13-25(21)37-26/h1-13,15,17-19H,14,16H2,(H,32,33,36)/b17-15+
InChIKeyILBYEUYBUFXFQY-BMRADRMJSA-N
MW514.61 g/mol
LogP7.16
Rot. Bonds5

About (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide

(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide (PubChem CID 2347670) has the molecular formula C31H22N4O2S and a molecular weight of 514.61 g/mol. Its IUPAC name is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide
PubChem CID2347670
Molecular FormulaC31H22N4O2S
Molecular Weight514.61 g/mol
Exact Mass514.15
IUPAC Name(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C31H22N4O2S/c36-28(32-31-33-30-24-12-6-4-8-20(24)14-16-27(30)38-31)17-15-22-19-35(23-10-2-1-3-11-23)34-29(22)26-18-21-9-5-7-13-25(21)37-26/h1-13,15,17-19H,14,16H2,(H,32,33,36)/b17-15+
InChIKeyILBYEUYBUFXFQY-BMRADRMJSA-N
XLogP7.16
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 57.16
H-Bond Donors ≤ 51
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 (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide (CID 2347670) is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1nc2c(s1)CCc1ccccc1-2.
What is the InChIKey of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide?
The InChIKey is ILBYEUYBUFXFQY-BMRADRMJSA-N. The full InChI is InChI=1S/C31H22N4O2S/c36-28(32-31-33-30-24-12-6-4-8-20(24)14-16-27(30)38-31)17-15-22-19-35(23-10-2-1-3-11-23)34-29(22)26-18-21-9-5-7-13-25(21)37-26/h1-13,15,17-19H,14,16H2,(H,32,33,36)/b17-15+.
What are the key properties of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide?
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide has a molecular weight of 514.61 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2347670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).