(4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one

C14H8F2N2OS — CID 136893179

IUPAC(4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(F)c(F)c2)=N/C1=C/c1cccs1
InChIInChI=1S/C14H8F2N2OS/c15-10-4-3-8(6-11(10)16)13-17-12(14(19)18-13)7-9-2-1-5-20-9/h1-7H,(H,17,18,19)/b12-7+
InChIKeyMZZBGJFHKLDSCM-KPKJPENVSA-N
MW290.29 g/mol
LogP2.94
Rot. Bonds2

About (4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one

(4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one (PubChem CID 136893179) has the molecular formula C14H8F2N2OS and a molecular weight of 290.29 g/mol. Its IUPAC name is (4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
PubChem CID136893179
Molecular FormulaC14H8F2N2OS
Molecular Weight290.29 g/mol
Exact Mass290.03
IUPAC Name(4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(F)c(F)c2)=N/C1=C/c1cccs1
InChIInChI=1S/C14H8F2N2OS/c15-10-4-3-8(6-11(10)16)13-17-12(14(19)18-13)7-9-2-1-5-20-9/h1-7H,(H,17,18,19)/b12-7+
InChIKeyMZZBGJFHKLDSCM-KPKJPENVSA-N
XLogP2.94
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one (CID 136893179) is (4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one is O=C1NC(c2ccc(F)c(F)c2)=N/C1=C/c1cccs1.
What is the InChIKey of (4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is MZZBGJFHKLDSCM-KPKJPENVSA-N. The full InChI is InChI=1S/C14H8F2N2OS/c15-10-4-3-8(6-11(10)16)13-17-12(14(19)18-13)7-9-2-1-5-20-9/h1-7H,(H,17,18,19)/b12-7+.
What are the key properties of (4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 290.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,4-difluorophenyl)-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 136893179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).