(2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

C18H22BrN3O3S2 — CID 40795545

IUPAC(2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)[C@@H](C)Sc1ncc(-c2ccc(Br)cc2)[nH]1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22BrN3O3S2/c1-3-22(15-8-9-27(24,25)11-15)17(23)12(2)26-18-20-10-16(21-18)13-4-6-14(19)7-5-13/h4-7,10,12,15H,3,8-9,11H2,1-2H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyZSYYGZUFWCCBKL-DOMZBBRYSA-N
MW472.43 g/mol
LogP3.36
Rot. Bonds6

About (2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

(2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (PubChem CID 40795545) has the molecular formula C18H22BrN3O3S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is (2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
PubChem CID40795545
Molecular FormulaC18H22BrN3O3S2
Molecular Weight472.43 g/mol
Exact Mass471.03
IUPAC Name(2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)[C@@H](C)Sc1ncc(-c2ccc(Br)cc2)[nH]1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22BrN3O3S2/c1-3-22(15-8-9-27(24,25)11-15)17(23)12(2)26-18-20-10-16(21-18)13-4-6-14(19)7-5-13/h4-7,10,12,15H,3,8-9,11H2,1-2H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyZSYYGZUFWCCBKL-DOMZBBRYSA-N
XLogP3.36
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
(2R)-2-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41357183
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46518661
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971689
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 18123993
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 26933225
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 45356111
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739963
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46678003
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 5022727
(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9308099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The IUPAC name of (2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (CID 40795545) is (2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.
What is the SMILES notation for (2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The canonical SMILES for (2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is CCN(C(=O)[C@@H](C)Sc1ncc(-c2ccc(Br)cc2)[nH]1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The InChIKey is ZSYYGZUFWCCBKL-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S2/c1-3-22(15-8-9-27(24,25)11-15)17(23)12(2)26-18-20-10-16(21-18)13-4-6-14(19)7-5-13/h4-7,10,12,15H,3,8-9,11H2,1-2H3,(H,20,21)/t12-,15+/m1/s1.
What are the key properties of (2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
(2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide has a molecular weight of 472.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 40795545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).