4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide

C16H18F2N2OS2 — CID 59559842

IUPAC4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)F)c(C(=O)Nc2ccccc2CSC(C)C)s1
InChIInChI=1S/C16H18F2N2OS2/c1-9(2)22-8-11-6-4-5-7-12(11)20-16(21)14-13(15(17)18)19-10(3)23-14/h4-7,9,15H,8H2,1-3H3,(H,20,21)
InChIKeyIBLYVXJBHATKKO-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.28
Rot. Bonds6

About 4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide

4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 59559842) has the molecular formula C16H18F2N2OS2 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID59559842
Molecular FormulaC16H18F2N2OS2
Molecular Weight356.46 g/mol
Exact Mass356.08
IUPAC Name4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)F)c(C(=O)Nc2ccccc2CSC(C)C)s1
InChIInChI=1S/C16H18F2N2OS2/c1-9(2)22-8-11-6-4-5-7-12(11)20-16(21)14-13(15(17)18)19-10(3)23-14/h4-7,9,15H,8H2,1-3H3,(H,20,21)
InChIKeyIBLYVXJBHATKKO-UHFFFAOYSA-N
XLogP5.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 59559842) is 4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(C(F)F)c(C(=O)Nc2ccccc2CSC(C)C)s1.
What is the InChIKey of 4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is IBLYVXJBHATKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2OS2/c1-9(2)22-8-11-6-4-5-7-12(11)20-16(21)14-13(15(17)18)19-10(3)23-14/h4-7,9,15H,8H2,1-3H3,(H,20,21).
What are the key properties of 4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide?
4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 356.46 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59559842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).