(2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C19H24BrN3O3S2 — CID 41357183

IUPAC(2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESCCn1c(-c2ccc(Br)cc2)cnc1S[C@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H24BrN3O3S2/c1-4-23-17(14-5-7-15(20)8-6-14)11-21-19(23)27-13(2)18(24)22(3)16-9-10-28(25,26)12-16/h5-8,11,13,16H,4,9-10,12H2,1-3H3/t13-,16+/m1/s1
InChIKeyWLMJMCLTSYIFKZ-CJNGLKHVSA-N
MW486.46 g/mol
LogP3.46
Rot. Bonds6

About (2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

(2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 41357183) has the molecular formula C19H24BrN3O3S2 and a molecular weight of 486.46 g/mol. Its IUPAC name is (2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID41357183
Molecular FormulaC19H24BrN3O3S2
Molecular Weight486.46 g/mol
Exact Mass485.04
IUPAC Name(2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESCCn1c(-c2ccc(Br)cc2)cnc1S[C@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H24BrN3O3S2/c1-4-23-17(14-5-7-15(20)8-6-14)11-21-19(23)27-13(2)18(24)22(3)16-9-10-28(25,26)12-16/h5-8,11,13,16H,4,9-10,12H2,1-3H3/t13-,16+/m1/s1
InChIKeyWLMJMCLTSYIFKZ-CJNGLKHVSA-N
XLogP3.46
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 46625995
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 9379508
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9378221
(2R)-2-[1-(3-chlorophenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25406685
(2R)-2-[1-(2,3-dimethylphenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 27980538
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 37292231
(2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 40795545
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 41358193
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8959651
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24571951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 41357183) is (2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is CCn1c(-c2ccc(Br)cc2)cnc1S[C@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is WLMJMCLTSYIFKZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H24BrN3O3S2/c1-4-23-17(14-5-7-15(20)8-6-14)11-21-19(23)27-13(2)18(24)22(3)16-9-10-28(25,26)12-16/h5-8,11,13,16H,4,9-10,12H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of (2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 486.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 41357183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).