N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide

C16H19F7N2OS — CID 59865773

IUPACN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)C(F)(F)C(F)(F)C(F)(F)F)n1CC1CC1
InChIInChI=1S/C16H19F7N2OS/c1-8-10(13(2,3)4)27-12(25(8)7-9-5-6-9)24-11(26)14(17,18)15(19,20)16(21,22)23/h9H,5-7H2,1-4H3/b24-12-
InChIKeyJXRKZKOCWCLEDF-MSXFZWOLSA-N
MW420.39 g/mol
LogP4.83
Rot. Bonds4

About N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 59865773) has the molecular formula C16H19F7N2OS and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID59865773
Molecular FormulaC16H19F7N2OS
Molecular Weight420.39 g/mol
Exact Mass420.11
IUPAC NameN-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1c(C(C)(C)C)s/c(=N\C(=O)C(F)(F)C(F)(F)C(F)(F)F)n1CC1CC1
InChIInChI=1S/C16H19F7N2OS/c1-8-10(13(2,3)4)27-12(25(8)7-9-5-6-9)24-11(26)14(17,18)15(19,20)16(21,22)23/h9H,5-7H2,1-4H3/b24-12-
InChIKeyJXRKZKOCWCLEDF-MSXFZWOLSA-N
XLogP4.83
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 59865773) is N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide is Cc1c(C(C)(C)C)s/c(=N\C(=O)C(F)(F)C(F)(F)C(F)(F)F)n1CC1CC1.
What is the InChIKey of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is JXRKZKOCWCLEDF-MSXFZWOLSA-N. The full InChI is InChI=1S/C16H19F7N2OS/c1-8-10(13(2,3)4)27-12(25(8)7-9-5-6-9)24-11(26)14(17,18)15(19,20)16(21,22)23/h9H,5-7H2,1-4H3/b24-12-.
What are the key properties of N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 420.39 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 59865773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).