2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole

C22H19N3S — CID 163459941

IUPAC2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole
SMILESCc1cnn(Cc2nc(-c3cccc(/C=C/c4ccccc4)c3)cs2)c1
InChIInChI=1S/C22H19N3S/c1-17-13-23-25(14-17)15-22-24-21(16-26-22)20-9-5-8-19(12-20)11-10-18-6-3-2-4-7-18/h2-14,16H,15H2,1H3/b11-10+
InChIKeyBNSGIVUQBHOUHY-ZHACJKMWSA-N
MW357.48 g/mol
LogP5.53
Rot. Bonds5

About 2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole

2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole (PubChem CID 163459941) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole
PubChem CID163459941
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC Name2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole
SMILESCc1cnn(Cc2nc(-c3cccc(/C=C/c4ccccc4)c3)cs2)c1
InChIInChI=1S/C22H19N3S/c1-17-13-23-25(14-17)15-22-24-21(16-26-22)20-9-5-8-19(12-20)11-10-18-6-3-2-4-7-18/h2-14,16H,15H2,1H3/b11-10+
InChIKeyBNSGIVUQBHOUHY-ZHACJKMWSA-N
XLogP5.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole?
The IUPAC name of 2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole (CID 163459941) is 2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole is Cc1cnn(Cc2nc(-c3cccc(/C=C/c4ccccc4)c3)cs2)c1.
What is the InChIKey of 2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole?
The InChIKey is BNSGIVUQBHOUHY-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H19N3S/c1-17-13-23-25(14-17)15-22-24-21(16-26-22)20-9-5-8-19(12-20)11-10-18-6-3-2-4-7-18/h2-14,16H,15H2,1H3/b11-10+.
What are the key properties of 2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole?
2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole has a molecular weight of 357.48 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole is sourced from PubChem (CID 163459941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).