2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C19H15F3N2OS2 — CID 22980778

IUPAC2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2ccccc2CSc2ccccc2)s1
InChIInChI=1S/C19H15F3N2OS2/c1-12-23-17(19(20,21)22)16(27-12)18(25)24-15-10-6-5-7-13(15)11-26-14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,24,25)
InChIKeyDLMCXJOSBABFOF-UHFFFAOYSA-N
MW408.47 g/mol
LogP6.01
Rot. Bonds5

About 2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 22980778) has the molecular formula C19H15F3N2OS2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID22980778
Molecular FormulaC19H15F3N2OS2
Molecular Weight408.47 g/mol
Exact Mass408.06
IUPAC Name2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2ccccc2CSc2ccccc2)s1
InChIInChI=1S/C19H15F3N2OS2/c1-12-23-17(19(20,21)22)16(27-12)18(25)24-15-10-6-5-7-13(15)11-26-14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,24,25)
InChIKeyDLMCXJOSBABFOF-UHFFFAOYSA-N
XLogP6.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 22980778) is 2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2ccccc2CSc2ccccc2)s1.
What is the InChIKey of 2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is DLMCXJOSBABFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2OS2/c1-12-23-17(19(20,21)22)16(27-12)18(25)24-15-10-6-5-7-13(15)11-26-14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H,24,25).
What are the key properties of 2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 408.47 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(phenylsulfanylmethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 22980778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).