2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide

C18H15F3N4OS2 — CID 139294236

IUPAC2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide
SMILESCn1c(CC(=O)Nc2cnsc2)c2n(c1=S)C[C@@H](c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C18H15F3N4OS2/c1-24-13(5-15(26)23-10-6-22-28-8-10)14-4-9(7-25(14)18(24)27)16-11(19)2-3-12(20)17(16)21/h2-3,6,8-9H,4-5,7H2,1H3,(H,23,26)/t9-/m0/s1
InChIKeyQMINUKMOLLCBTI-VIFPVBQESA-N
MW424.47 g/mol
LogP3.95
Rot. Bonds4

About 2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide

2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide (PubChem CID 139294236) has the molecular formula C18H15F3N4OS2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide
PubChem CID139294236
Molecular FormulaC18H15F3N4OS2
Molecular Weight424.47 g/mol
Exact Mass424.06
IUPAC Name2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide
SMILESCn1c(CC(=O)Nc2cnsc2)c2n(c1=S)C[C@@H](c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C18H15F3N4OS2/c1-24-13(5-15(26)23-10-6-22-28-8-10)14-4-9(7-25(14)18(24)27)16-11(19)2-3-12(20)17(16)21/h2-3,6,8-9H,4-5,7H2,1H3,(H,23,26)/t9-/m0/s1
InChIKeyQMINUKMOLLCBTI-VIFPVBQESA-N
XLogP3.95
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(1-cyanocyclopropyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 139294228
2-[(6S)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(oxan-4-ylmethyl)acetamide
CID 154638458
N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 154638402
3-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxan-3-yl]propanamide
CID 139293646
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
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
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-(2-hydroxyethyl)acetamide
CID 138682649
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-[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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide?
The IUPAC name of 2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide (CID 139294236) is 2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide.
What is the SMILES notation for 2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide?
The canonical SMILES for 2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide is Cn1c(CC(=O)Nc2cnsc2)c2n(c1=S)C[C@@H](c1c(F)ccc(F)c1F)C2.
What is the InChIKey of 2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide?
The InChIKey is QMINUKMOLLCBTI-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15F3N4OS2/c1-24-13(5-15(26)23-10-6-22-28-8-10)14-4-9(7-25(14)18(24)27)16-11(19)2-3-12(20)17(16)21/h2-3,6,8-9H,4-5,7H2,1H3,(H,23,26)/t9-/m0/s1.
What are the key properties of 2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide?
2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide has a molecular weight of 424.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,2-thiazol-4-yl)acetamide is sourced from PubChem (CID 139294236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).