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

C18H15F3N4OS — CID 170158604

IUPAC1-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
SMILESO=C(CCc1[nH]c(=S)n2c1CC(c1c(F)ccc(F)c1F)C2)n1ccnc1
InChIInChI=1S/C18H15F3N4OS/c19-11-1-2-12(20)17(21)16(11)10-7-14-13(23-18(27)25(14)8-10)3-4-15(26)24-6-5-22-9-24/h1-2,5-6,9-10H,3-4,7-8H2,(H,23,27)
InChIKeyXKDSDCCANYXAOP-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.77
Rot. Bonds4

About 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

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 (PubChem CID 170158604) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID170158604
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name1-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
SMILESO=C(CCc1[nH]c(=S)n2c1CC(c1c(F)ccc(F)c1F)C2)n1ccnc1
InChIInChI=1S/C18H15F3N4OS/c19-11-1-2-12(20)17(21)16(11)10-7-14-13(23-18(27)25(14)8-10)3-4-15(26)24-6-5-22-9-24/h1-2,5-6,9-10H,3-4,7-8H2,(H,23,27)
InChIKeyXKDSDCCANYXAOP-UHFFFAOYSA-N
XLogP3.77
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.77
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-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone
CID 139293260
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
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
(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
(6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 154638365
N-[[(2S)-oxolan-2-yl]methyl]-2-[(6R)-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 154638397
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 138680496
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
2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 138680502
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCc1[nH]c(=S)n2c1CC(c1c(F)ccc(F)c1F)C2)n1ccnc1.
What is the InChIKey of 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?
The InChIKey is XKDSDCCANYXAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c19-11-1-2-12(20)17(21)16(11)10-7-14-13(23-18(27)25(14)8-10)3-4-15(26)24-6-5-22-9-24/h1-2,5-6,9-10H,3-4,7-8H2,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 392.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170158604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).