2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole

C23H16F3NO4S3 — CID 22911993

IUPAC2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccccc1-c1nc(S(=O)(=O)Cc2cc(F)cc(F)c2)sc1-c1ccc(F)cc1
InChIInChI=1S/C23H16F3NO4S3/c1-33(28,29)20-5-3-2-4-19(20)21-22(15-6-8-16(24)9-7-15)32-23(27-21)34(30,31)13-14-10-17(25)12-18(26)11-14/h2-12H,13H2,1H3
InChIKeyBRRRCYVLFMCIHI-UHFFFAOYSA-N
MW523.58 g/mol
LogP5.27
Rot. Bonds6

About 2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole

2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 22911993) has the molecular formula C23H16F3NO4S3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole
PubChem CID22911993
Molecular FormulaC23H16F3NO4S3
Molecular Weight523.58 g/mol
Exact Mass523.02
IUPAC Name2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccccc1-c1nc(S(=O)(=O)Cc2cc(F)cc(F)c2)sc1-c1ccc(F)cc1
InChIInChI=1S/C23H16F3NO4S3/c1-33(28,29)20-5-3-2-4-19(20)21-22(15-6-8-16(24)9-7-15)32-23(27-21)34(30,31)13-14-10-17(25)12-18(26)11-14/h2-12H,13H2,1H3
InChIKeyBRRRCYVLFMCIHI-UHFFFAOYSA-N
XLogP5.27
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole (CID 22911993) is 2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole is CS(=O)(=O)c1ccccc1-c1nc(S(=O)(=O)Cc2cc(F)cc(F)c2)sc1-c1ccc(F)cc1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is BRRRCYVLFMCIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO4S3/c1-33(28,29)20-5-3-2-4-19(20)21-22(15-6-8-16(24)9-7-15)32-23(27-21)34(30,31)13-14-10-17(25)12-18(26)11-14/h2-12H,13H2,1H3.
What are the key properties of 2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole?
2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 523.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 22911993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).