N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide

C23H16F2N2O3S2 — CID 22911940

IUPACN-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1nc(C(=O)Nc2cccc(F)c2)sc1-c1ccc(F)cc1
InChIInChI=1S/C23H16F2N2O3S2/c1-32(29,30)19-8-3-2-7-18(19)20-21(14-9-11-15(24)12-10-14)31-23(27-20)22(28)26-17-6-4-5-16(25)13-17/h2-13H,1H3,(H,26,28)
InChIKeyHIYMMPPTWVRGME-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.41
Rot. Bonds5

About N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide

N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide (PubChem CID 22911940) has the molecular formula C23H16F2N2O3S2 and a molecular weight of 470.52 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
PubChem CID22911940
Molecular FormulaC23H16F2N2O3S2
Molecular Weight470.52 g/mol
Exact Mass470.06
IUPAC NameN-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1nc(C(=O)Nc2cccc(F)c2)sc1-c1ccc(F)cc1
InChIInChI=1S/C23H16F2N2O3S2/c1-32(29,30)19-8-3-2-7-18(19)20-21(14-9-11-15(24)12-10-14)31-23(27-20)22(28)26-17-6-4-5-16(25)13-17/h2-13H,1H3,(H,26,28)
InChIKeyHIYMMPPTWVRGME-UHFFFAOYSA-N
XLogP5.41
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide (CID 22911940) is N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide is CS(=O)(=O)c1ccccc1-c1nc(C(=O)Nc2cccc(F)c2)sc1-c1ccc(F)cc1.
What is the InChIKey of N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide?
The InChIKey is HIYMMPPTWVRGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O3S2/c1-32(29,30)19-8-3-2-7-18(19)20-21(14-9-11-15(24)12-10-14)31-23(27-20)22(28)26-17-6-4-5-16(25)13-17/h2-13H,1H3,(H,26,28).
What are the key properties of N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide?
N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 22911940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).