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

C17H18ClF2N3O2S — CID 138680502

IUPAC2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Cl)c1F)C2
InChIInChI=1S/C17H18ClF2N3O2S/c1-25-5-4-21-14(24)7-12-13-6-9(8-23(13)17(26)22-12)15-11(19)3-2-10(18)16(15)20/h2-3,9H,4-8H2,1H3,(H,21,24)(H,22,26)
InChIKeyUWZLDJQLOPPIAM-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.12
Rot. Bonds6

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

2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 138680502) has the molecular formula C17H18ClF2N3O2S and a molecular weight of 401.87 g/mol. Its IUPAC name is 2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID138680502
Molecular FormulaC17H18ClF2N3O2S
Molecular Weight401.87 g/mol
Exact Mass401.08
IUPAC Name2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Cl)c1F)C2
InChIInChI=1S/C17H18ClF2N3O2S/c1-25-5-4-21-14(24)7-12-13-6-9(8-23(13)17(26)22-12)15-11(19)3-2-10(18)16(15)20/h2-3,9H,4-8H2,1H3,(H,21,24)(H,22,26)
InChIKeyUWZLDJQLOPPIAM-UHFFFAOYSA-N
XLogP3.12
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[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 138683061
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
2-[(3-chloro-2-fluorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115695765
2-[(2-chloro-6-fluorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 112683507
2-[(3,5-dichlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 112685455
2-(4-chloro-2-fluoroanilino)-N-(2-methoxyethyl)acetamide
CID 60652867
2-[(5-chloro-2-hydroxyphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 113229720
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-N-(2-methoxyethyl)acetamide
CID 35608176
2-(4-chloroanilino)-N-(2-methoxyethyl)acetamide
CID 39347241
(5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7259831
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119691382

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 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) is 2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cc1[nH]c(=S)n2c1CC(c1c(F)ccc(Cl)c1F)C2.
What is the InChIKey of 2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is UWZLDJQLOPPIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O2S/c1-25-5-4-21-14(24)7-12-13-6-9(8-23(13)17(26)22-12)15-11(19)3-2-10(18)16(15)20/h2-3,9H,4-8H2,1H3,(H,21,24)(H,22,26).
What are the key properties of 2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide?
2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 401.87 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 138680502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).