2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide

C16H16BrF2N3O2S — CID 138682649

IUPAC2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)NCCO
InChIInChI=1S/C16H16BrF2N3O2S/c17-9-1-2-10(18)14(15(9)19)8-5-12-11(6-13(24)20-3-4-23)21-16(25)22(12)7-8/h1-2,8,23H,3-7H2,(H,20,24)(H,21,25)
InChIKeyVLOBPJIALNWLNB-UHFFFAOYSA-N
MW432.29 g/mol
LogP2.58
Rot. Bonds5

About 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide

2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 138682649) has the molecular formula C16H16BrF2N3O2S and a molecular weight of 432.29 g/mol. Its IUPAC name is 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID138682649
Molecular FormulaC16H16BrF2N3O2S
Molecular Weight432.29 g/mol
Exact Mass431.01
IUPAC Name2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)NCCO
InChIInChI=1S/C16H16BrF2N3O2S/c17-9-1-2-10(18)14(15(9)19)8-5-12-11(6-13(24)20-3-4-23)21-16(25)22(12)7-8/h1-2,8,23H,3-7H2,(H,20,24)(H,21,25)
InChIKeyVLOBPJIALNWLNB-UHFFFAOYSA-N
XLogP2.58
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.58
H-Bond Donors ≤ 53
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-[(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-[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
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-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-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
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
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
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
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
(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
ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
CID 154638470
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 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) is 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide is O=C(Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Br)c1F)C2)NCCO.
What is the InChIKey of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is VLOBPJIALNWLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N3O2S/c17-9-1-2-10(18)14(15(9)19)8-5-12-11(6-13(24)20-3-4-23)21-16(25)22(12)7-8/h1-2,8,23H,3-7H2,(H,20,24)(H,21,25).
What are the key properties of 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide?
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 432.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 138682649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).