1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone

C17H12F4N4OS — CID 139293260

IUPAC1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone
SMILESO=C(Cc1[nH]c(=S)n2c1CC(c1c(F)c(F)cc(F)c1F)C2)n1ccnc1
InChIInChI=1S/C17H12F4N4OS/c18-9-4-10(19)16(21)14(15(9)20)8-3-12-11(23-17(27)25(12)6-8)5-13(26)24-2-1-22-7-24/h1-2,4,7-8H,3,5-6H2,(H,23,27)
InChIKeyODBYONWDYFNMHM-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.52
Rot. Bonds3

About 1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone

1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone (PubChem CID 139293260) has the molecular formula C17H12F4N4OS and a molecular weight of 396.37 g/mol. Its IUPAC name is 1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone
PubChem CID139293260
Molecular FormulaC17H12F4N4OS
Molecular Weight396.37 g/mol
Exact Mass396.07
IUPAC Name1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone
SMILESO=C(Cc1[nH]c(=S)n2c1CC(c1c(F)c(F)cc(F)c1F)C2)n1ccnc1
InChIInChI=1S/C17H12F4N4OS/c18-9-4-10(19)16(21)14(15(9)20)8-3-12-11(23-17(27)25(12)6-8)5-13(26)24-2-1-22-7-24/h1-2,4,7-8H,3,5-6H2,(H,23,27)
InChIKeyODBYONWDYFNMHM-UHFFFAOYSA-N
XLogP3.52
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-imidazol-1-yl-3-[3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propan-1-one
CID 170158604
1-imidazol-1-yl-3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]propan-1-one
CID 154638347
N,N-dimethyl-2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 142603146
3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid
CID 139294538
N-(oxan-4-yl)-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 139294258
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 138682649
cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid
CID 159197906
2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxocyclopentyl)acetamide
CID 139294164
2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide
CID 139293555
2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride
CID 154638362
2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide
CID 139294199
(6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
CID 162717788

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone?
The IUPAC name of 1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone (CID 139293260) is 1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone.
What is the SMILES notation for 1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone?
The canonical SMILES for 1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone is O=C(Cc1[nH]c(=S)n2c1CC(c1c(F)c(F)cc(F)c1F)C2)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone?
The InChIKey is ODBYONWDYFNMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4OS/c18-9-4-10(19)16(21)14(15(9)20)8-3-12-11(23-17(27)25(12)6-8)5-13(26)24-2-1-22-7-24/h1-2,4,7-8H,3,5-6H2,(H,23,27).
What are the key properties of 1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone?
1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone has a molecular weight of 396.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone is sourced from PubChem (CID 139293260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).