4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine

C19H15Cl2FN4OS — CID 59250023

IUPAC4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine
SMILES[C-]#[N+]c1c(N2CCOC(CF)C2)sc(-c2ncc[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN4OS/c1-23-16-15(13-3-2-11(20)8-14(13)21)17(18-24-4-5-25-18)28-19(16)26-6-7-27-12(9-22)10-26/h2-5,8,12H,6-7,9-10H2,(H,24,25)
InChIKeyQIOBCVLFIXWKIO-UHFFFAOYSA-N
MW437.33 g/mol
LogP5.84
Rot. Bonds4

About 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine

4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine (PubChem CID 59250023) has the molecular formula C19H15Cl2FN4OS and a molecular weight of 437.33 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine
PubChem CID59250023
Molecular FormulaC19H15Cl2FN4OS
Molecular Weight437.33 g/mol
Exact Mass436.03
IUPAC Name4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine
SMILES[C-]#[N+]c1c(N2CCOC(CF)C2)sc(-c2ncc[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN4OS/c1-23-16-15(13-3-2-11(20)8-14(13)21)17(18-24-4-5-25-18)28-19(16)26-6-7-27-12(9-22)10-26/h2-5,8,12H,6-7,9-10H2,(H,24,25)
InChIKeyQIOBCVLFIXWKIO-UHFFFAOYSA-N
XLogP5.84
TPSA45.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine (CID 59250023) is 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine is [C-]#[N+]c1c(N2CCOC(CF)C2)sc(-c2ncc[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine?
The InChIKey is QIOBCVLFIXWKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4OS/c1-23-16-15(13-3-2-11(20)8-14(13)21)17(18-24-4-5-25-18)28-19(16)26-6-7-27-12(9-22)10-26/h2-5,8,12H,6-7,9-10H2,(H,24,25).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine?
4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine has a molecular weight of 437.33 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine is sourced from PubChem (CID 59250023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).