2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone

C19H19F4N3O2S — CID 138680756

IUPAC2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
SMILESCn1c(CC(=O)N2CCOCC2)c2n(c1=S)CC(c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C19H19F4N3O2S/c1-24-13(8-15(27)25-2-4-28-5-3-25)14-6-10(9-26(14)19(24)29)16-17(22)11(20)7-12(21)18(16)23/h7,10H,2-6,8-9H2,1H3
InChIKeySVVXQBYRWINVRQ-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.85
Rot. Bonds3

About 2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone

2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 138680756) has the molecular formula C19H19F4N3O2S and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID138680756
Molecular FormulaC19H19F4N3O2S
Molecular Weight429.44 g/mol
Exact Mass429.11
IUPAC Name2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
SMILESCn1c(CC(=O)N2CCOCC2)c2n(c1=S)CC(c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C19H19F4N3O2S/c1-24-13(8-15(27)25-2-4-28-5-3-25)14-6-10(9-26(14)19(24)29)16-17(22)11(20)7-12(21)18(16)23/h7,10H,2-6,8-9H2,1H3
InChIKeySVVXQBYRWINVRQ-UHFFFAOYSA-N
XLogP2.85
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
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

2-[6-(2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
CID 138681261
2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxetan-3-yl)acetamide
CID 154638370
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
2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3S)-oxolan-3-yl]acetamide
CID 139293550
2-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-1-morpholin-4-ylethanone
CID 139293571
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
1-morpholin-4-yl-2-(2,3,5,6-tetrafluoroanilino)ethanone
CID 107644421
1-methyl-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 134368146
1-(3-morpholin-4-ylazetidin-1-yl)-2-(3,4,5-trifluorophenyl)ethanone
CID 91795797
(6R)-1-(2-pyrrolidin-1-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
CID 154638448
2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 139294546

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone (CID 138680756) is 2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone is Cn1c(CC(=O)N2CCOCC2)c2n(c1=S)CC(c1c(F)c(F)cc(F)c1F)C2.
What is the InChIKey of 2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is SVVXQBYRWINVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O2S/c1-24-13(8-15(27)25-2-4-28-5-3-25)14-6-10(9-26(14)19(24)29)16-17(22)11(20)7-12(21)18(16)23/h7,10H,2-6,8-9H2,1H3.
What are the key properties of 2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 429.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 138680756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).