2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile

C18H16FN3S — CID 167446548

IUPAC2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile
SMILESC=C(C)/C=C\C(=C)n1ccnc1SCc1ccc(F)c(C#N)c1
InChIInChI=1S/C18H16FN3S/c1-13(2)4-5-14(3)22-9-8-21-18(22)23-12-15-6-7-17(19)16(10-15)11-20/h4-10H,1,3,12H2,2H3/b5-4-
InChIKeyMRPMTMJNXNUXKJ-PLNGDYQASA-N
MW325.41 g/mol
LogP4.79
Rot. Bonds6

About 2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile

2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 167446548) has the molecular formula C18H16FN3S and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID167446548
Molecular FormulaC18H16FN3S
Molecular Weight325.41 g/mol
Exact Mass325.10
IUPAC Name2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile
SMILESC=C(C)/C=C\C(=C)n1ccnc1SCc1ccc(F)c(C#N)c1
InChIInChI=1S/C18H16FN3S/c1-13(2)4-5-14(3)22-9-8-21-18(22)23-12-15-6-7-17(19)16(10-15)11-20/h4-10H,1,3,12H2,2H3/b5-4-
InChIKeyMRPMTMJNXNUXKJ-PLNGDYQASA-N
XLogP4.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.79
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 2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile (CID 167446548) is 2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile is C=C(C)/C=C\C(=C)n1ccnc1SCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is MRPMTMJNXNUXKJ-PLNGDYQASA-N. The full InChI is InChI=1S/C18H16FN3S/c1-13(2)4-5-14(3)22-9-8-21-18(22)23-12-15-6-7-17(19)16(10-15)11-20/h4-10H,1,3,12H2,2H3/b5-4-.
What are the key properties of 2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile?
2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 325.41 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 167446548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).