2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole

C27H25N3O3S2 — CID 56640982

IUPAC2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(C)cc3)c2S(=O)(=O)CC2=NCCS2)cc1
InChIInChI=1S/C27H25N3O3S2/c1-19-8-10-21(11-9-19)26-27(35(31,32)18-24-28-16-17-34-24)25(20-12-14-23(33-2)15-13-20)29-30(26)22-6-4-3-5-7-22/h3-15H,16-18H2,1-2H3
InChIKeyRVPZKIRKCLKETQ-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.44
Rot. Bonds7

About 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole

2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (PubChem CID 56640982) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
PubChem CID56640982
Molecular FormulaC27H25N3O3S2
Molecular Weight503.65 g/mol
Exact Mass503.13
IUPAC Name2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(C)cc3)c2S(=O)(=O)CC2=NCCS2)cc1
InChIInChI=1S/C27H25N3O3S2/c1-19-8-10-21(11-9-19)26-27(35(31,32)18-24-28-16-17-34-24)25(20-12-14-23(33-2)15-13-20)29-30(26)22-6-4-3-5-7-22/h3-15H,16-18H2,1-2H3
InChIKeyRVPZKIRKCLKETQ-UHFFFAOYSA-N
XLogP5.44
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (CID 56640982) is 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is COc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(C)cc3)c2S(=O)(=O)CC2=NCCS2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is RVPZKIRKCLKETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-19-8-10-21(11-9-19)26-27(35(31,32)18-24-28-16-17-34-24)25(20-12-14-23(33-2)15-13-20)29-30(26)22-6-4-3-5-7-22/h3-15H,16-18H2,1-2H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 503.65 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-5-(4-methylphenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 56640982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).