(2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione

C17H14F3NO3S2 — CID 6374563

IUPAC(2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione
SMILESCc1ccc(S(C)(=O)=N/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3S2/c1-11-5-7-12(8-6-11)26(2,24)21-10-13(16(23)17(18,19)20)15(22)14-4-3-9-25-14/h3-10H,1-2H3/b13-10+
InChIKeyNNWLDNMONHJSRI-JLHYYAGUSA-N
MW401.43 g/mol
LogP4.41
Rot. Bonds5

About (2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione

(2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 6374563) has the molecular formula C17H14F3NO3S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is (2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name(2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione
PubChem CID6374563
Molecular FormulaC17H14F3NO3S2
Molecular Weight401.43 g/mol
Exact Mass401.04
IUPAC Name(2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione
SMILESCc1ccc(S(C)(=O)=N/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3S2/c1-11-5-7-12(8-6-11)26(2,24)21-10-13(16(23)17(18,19)20)15(22)14-4-3-9-25-14/h3-10H,1-2H3/b13-10+
InChIKeyNNWLDNMONHJSRI-JLHYYAGUSA-N
XLogP4.41
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione?
The IUPAC name of (2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione (CID 6374563) is (2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione.
What is the SMILES notation for (2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione?
The canonical SMILES for (2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione is Cc1ccc(S(C)(=O)=N/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of (2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione?
The InChIKey is NNWLDNMONHJSRI-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H14F3NO3S2/c1-11-5-7-12(8-6-11)26(2,24)21-10-13(16(23)17(18,19)20)15(22)14-4-3-9-25-14/h3-10H,1-2H3/b13-10+.
What are the key properties of (2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione?
(2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 401.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 6374563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).