7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole

C21H27FN2S2 — CID 118931152

IUPAC7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole
SMILESC=C/C=C\C1=C(F)C(CC2(C3CCCCC3)SCCCS2)n2cncc21
InChIInChI=1S/C21H27FN2S2/c1-2-3-10-17-19-14-23-15-24(19)18(20(17)22)13-21(25-11-7-12-26-21)16-8-5-4-6-9-16/h2-3,10,14-16,18H,1,4-9,11-13H2/b10-3-
InChIKeyQQUAMECQGWAFSZ-KMKOMSMNSA-N
MW390.59 g/mol
LogP6.40
Rot. Bonds5

About 7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole

7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole (PubChem CID 118931152) has the molecular formula C21H27FN2S2 and a molecular weight of 390.59 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole
PubChem CID118931152
Molecular FormulaC21H27FN2S2
Molecular Weight390.59 g/mol
Exact Mass390.16
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole
SMILESC=C/C=C\C1=C(F)C(CC2(C3CCCCC3)SCCCS2)n2cncc21
InChIInChI=1S/C21H27FN2S2/c1-2-3-10-17-19-14-23-15-24(19)18(20(17)22)13-21(25-11-7-12-26-21)16-8-5-4-6-9-16/h2-3,10,14-16,18H,1,4-9,11-13H2/b10-3-
InChIKeyQQUAMECQGWAFSZ-KMKOMSMNSA-N
XLogP6.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole (CID 118931152) is 7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole is C=C/C=C\C1=C(F)C(CC2(C3CCCCC3)SCCCS2)n2cncc21.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole?
The InChIKey is QQUAMECQGWAFSZ-KMKOMSMNSA-N. The full InChI is InChI=1S/C21H27FN2S2/c1-2-3-10-17-19-14-23-15-24(19)18(20(17)22)13-21(25-11-7-12-26-21)16-8-5-4-6-9-16/h2-3,10,14-16,18H,1,4-9,11-13H2/b10-3-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole?
7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole has a molecular weight of 390.59 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-5-[(2-cyclohexyl-1,3-dithian-2-yl)methyl]-6-fluoro-5H-pyrrolo[1,2-c]imidazole is sourced from PubChem (CID 118931152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).