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

C19H18BrF2N3O2S — CID 139294164

IUPAC2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxocyclopentyl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Br)c1F)C2)NC1CCCC1=O
InChIInChI=1S/C19H18BrF2N3O2S/c20-10-4-5-11(21)17(18(10)22)9-6-14-13(24-19(28)25(14)8-9)7-16(27)23-12-2-1-3-15(12)26/h4-5,9,12H,1-3,6-8H2,(H,23,27)(H,24,28)/t9-,12?/m1/s1
InChIKeyIOGXBMLTXVAZDC-PKEIRNPWSA-N
MW470.34 g/mol
LogP3.71
Rot. Bonds4

About 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

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 (PubChem CID 139294164) has the molecular formula C19H18BrF2N3O2S and a molecular weight of 470.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxocyclopentyl)acetamide
PubChem CID139294164
Molecular FormulaC19H18BrF2N3O2S
Molecular Weight470.34 g/mol
Exact Mass469.03
IUPAC Name2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxocyclopentyl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Br)c1F)C2)NC1CCCC1=O
InChIInChI=1S/C19H18BrF2N3O2S/c20-10-4-5-11(21)17(18(10)22)9-6-14-13(24-19(28)25(14)8-9)7-16(27)23-12-2-1-3-15(12)26/h4-5,9,12H,1-3,6-8H2,(H,23,27)(H,24,28)/t9-,12?/m1/s1
InChIKeyIOGXBMLTXVAZDC-PKEIRNPWSA-N
XLogP3.71
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 138682649
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-(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
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-[(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
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)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3S)-oxolan-3-yl]acetamide
CID 139293550
2-(2-bromophenyl)-N-[(1R)-2-oxocyclopentyl]acetamide
CID 58413596
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
(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
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
ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
CID 154638470

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Br)c1F)C2)NC1CCCC1=O.
What is the InChIKey of 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?
The InChIKey is IOGXBMLTXVAZDC-PKEIRNPWSA-N. The full InChI is InChI=1S/C19H18BrF2N3O2S/c20-10-4-5-11(21)17(18(10)22)9-6-14-13(24-19(28)25(14)8-9)7-16(27)23-12-2-1-3-15(12)26/h4-5,9,12H,1-3,6-8H2,(H,23,27)(H,24,28)/t9-,12?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139294164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).