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

C25H19Cl2N3O2S2 — CID 56641105

IUPAC2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESO=S(=O)(CC1=NCCS1)c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H19Cl2N3O2S2/c26-19-10-6-17(7-11-19)23-25(34(31,32)16-22-28-14-15-33-22)24(18-8-12-20(27)13-9-18)30(29-23)21-4-2-1-3-5-21/h1-13H,14-16H2
InChIKeyUAFLWBNLDHCKLQ-UHFFFAOYSA-N
MW528.49 g/mol
LogP6.43
Rot. Bonds6

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

2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (PubChem CID 56641105) has the molecular formula C25H19Cl2N3O2S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is 2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
PubChem CID56641105
Molecular FormulaC25H19Cl2N3O2S2
Molecular Weight528.49 g/mol
Exact Mass527.03
IUPAC Name2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESO=S(=O)(CC1=NCCS1)c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H19Cl2N3O2S2/c26-19-10-6-17(7-11-19)23-25(34(31,32)16-22-28-14-15-33-22)24(18-8-12-20(27)13-9-18)30(29-23)21-4-2-1-3-5-21/h1-13H,14-16H2
InChIKeyUAFLWBNLDHCKLQ-UHFFFAOYSA-N
XLogP6.43
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (CID 56641105) is 2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is O=S(=O)(CC1=NCCS1)c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is UAFLWBNLDHCKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2S2/c26-19-10-6-17(7-11-19)23-25(34(31,32)16-22-28-14-15-33-22)24(18-8-12-20(27)13-9-18)30(29-23)21-4-2-1-3-5-21/h1-13H,14-16H2.
What are the key properties of 2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 528.49 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(4-chlorophenyl)-1-phenylpyrazol-4-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 56641105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).