(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C19H21FN2O2S — CID 155325866

IUPAC(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC=CC1(OC(=O)c2c(F)ncn2[C@H](C)c2ccccc2)CCSCC1
InChIInChI=1S/C19H21FN2O2S/c1-3-19(9-11-25-12-10-19)24-18(23)16-17(20)21-13-22(16)14(2)15-7-5-4-6-8-15/h3-8,13-14H,1,9-12H2,2H3/t14-/m1/s1
InChIKeyPWKKBTFSRSBJAM-CQSZACIVSA-N
MW360.45 g/mol
LogP4.24
Rot. Bonds5

About (4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325866) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is (4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325866
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC=CC1(OC(=O)c2c(F)ncn2[C@H](C)c2ccccc2)CCSCC1
InChIInChI=1S/C19H21FN2O2S/c1-3-19(9-11-25-12-10-19)24-18(23)16-17(20)21-13-22(16)14(2)15-7-5-4-6-8-15/h3-8,13-14H,1,9-12H2,2H3/t14-/m1/s1
InChIKeyPWKKBTFSRSBJAM-CQSZACIVSA-N
XLogP4.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-ethenylcyclopentyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139383408
(1-ethenylcyclohexyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325774
S-(3-propa-1,2-dienylthietan-3-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
CID 155643820
hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325679
2-methylhex-5-en-3-yn-2-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325933
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
(1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate
CID 155643791
[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-(2-methoxy-1,3-dioxolan-2-yl)methanone
CID 167321296
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-[1-(methoxymethyl)cyclobutyl]ethanone
CID 167321518
(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325616
2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate
CID 177334680

Frequently Asked Questions

What is the IUPAC name of (4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325866) is (4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is C=CC1(OC(=O)c2c(F)ncn2[C@H](C)c2ccccc2)CCSCC1.
What is the InChIKey of (4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is PWKKBTFSRSBJAM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-3-19(9-11-25-12-10-19)24-18(23)16-17(20)21-13-22(16)14(2)15-7-5-4-6-8-15/h3-8,13-14H,1,9-12H2,2H3/t14-/m1/s1.
What are the key properties of (4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).