2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole

C16H9F2N3S — CID 166501937

IUPAC2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole
SMILES[C-]#[N+]C1=CC(/C(Sc2ccc(F)cc2F)=C2/C=CC=N2)N=C1
InChIInChI=1S/C16H9F2N3S/c1-19-11-8-14(21-9-11)16(13-3-2-6-20-13)22-15-5-4-10(17)7-12(15)18/h2-9,14H/b16-13+
InChIKeyNCGAYHDKCSIKBU-DTQAZKPQSA-N
MW313.33 g/mol
LogP4.17
Rot. Bonds3

About 2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole

2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole (PubChem CID 166501937) has the molecular formula C16H9F2N3S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole.

Molecular Properties

Compound Name2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole
PubChem CID166501937
Molecular FormulaC16H9F2N3S
Molecular Weight313.33 g/mol
Exact Mass313.05
IUPAC Name2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole
SMILES[C-]#[N+]C1=CC(/C(Sc2ccc(F)cc2F)=C2/C=CC=N2)N=C1
InChIInChI=1S/C16H9F2N3S/c1-19-11-8-14(21-9-11)16(13-3-2-6-20-13)22-15-5-4-10(17)7-12(15)18/h2-9,14H/b16-13+
InChIKeyNCGAYHDKCSIKBU-DTQAZKPQSA-N
XLogP4.17
TPSA29.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 60726032
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1-(2,4-difluorophenyl)sulfanyl-2-methylbutan-2-ol
CID 114496170
2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine
CID 60726004
1-(2-bromoprop-2-enylsulfanyl)-2,4-difluorobenzene
CID 131219284
2-(2,4-difluorophenyl)sulfanylacetate
CID 7129456
(1S)-1-[4-(2,4-difluorophenyl)sulfanyl-3-fluorophenyl]ethanol
CID 63812972
[2-(2,4-difluorophenyl)sulfanyl-6-methylpyrimidin-4-yl]methanamine
CID 107552217
(1R)-1-[2-(2,4-difluorophenyl)sulfanyl-6-fluorophenyl]ethanol
CID 63814899
5-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345448
4-fluoro-2-methyl-1-prop-1-en-2-ylsulfanylbenzene
CID 146649535
1-[6-(2,4-difluorophenyl)sulfanyl-1,1,3,3,5,5-hexafluorohexyl]sulfanyl-2,4-difluorobenzene
CID 130313776

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole?
The IUPAC name of 2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole (CID 166501937) is 2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole.
What is the SMILES notation for 2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole?
The canonical SMILES for 2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole is [C-]#[N+]C1=CC(/C(Sc2ccc(F)cc2F)=C2/C=CC=N2)N=C1.
What is the InChIKey of 2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole?
The InChIKey is NCGAYHDKCSIKBU-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H9F2N3S/c1-19-11-8-14(21-9-11)16(13-3-2-6-20-13)22-15-5-4-10(17)7-12(15)18/h2-9,14H/b16-13+.
What are the key properties of 2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole?
2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole has a molecular weight of 313.33 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole is sourced from PubChem (CID 166501937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).