4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one

C18H15N3O2S — CID 42604495

IUPAC4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
SMILESO=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)CS1
InChIInChI=1S/C18H15N3O2S/c22-16-9-5-4-8-13(16)15-10-14(12-6-2-1-3-7-12)20-21(15)17-11-24-18(23)19-17/h1-9,15,22H,10-11H2
InChIKeyMIPANFMDESCNBQ-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.81
Rot. Bonds2

About 4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one

4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one (PubChem CID 42604495) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
PubChem CID42604495
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
SMILESO=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)CS1
InChIInChI=1S/C18H15N3O2S/c22-16-9-5-4-8-13(16)15-10-14(12-6-2-1-3-7-12)20-21(15)17-11-24-18(23)19-17/h1-9,15,22H,10-11H2
InChIKeyMIPANFMDESCNBQ-UHFFFAOYSA-N
XLogP3.81
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
The IUPAC name of 4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one (CID 42604495) is 4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
The canonical SMILES for 4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one is O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)CS1.
What is the InChIKey of 4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
The InChIKey is MIPANFMDESCNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-16-9-5-4-8-13(16)15-10-14(12-6-2-1-3-7-12)20-21(15)17-11-24-18(23)19-17/h1-9,15,22H,10-11H2.
What are the key properties of 4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one?
4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one has a molecular weight of 337.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one is sourced from PubChem (CID 42604495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).