(5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione

C15H13N3O4S — CID 94130619

IUPAC(5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccccc2)NC(=O)N(Cc2csc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C15H13N3O4S/c1-15(11-5-3-2-4-6-11)13(19)17(14(20)16-15)8-10-7-12(18(21)22)23-9-10/h2-7,9H,8H2,1H3,(H,16,20)/t15-/m0/s1
InChIKeyZZYOFTGEAUDRDY-HNNXBMFYSA-N
MW331.35 g/mol
LogP2.62
Rot. Bonds4

About (5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione

(5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione (PubChem CID 94130619) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is (5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione
PubChem CID94130619
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name(5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccccc2)NC(=O)N(Cc2csc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C15H13N3O4S/c1-15(11-5-3-2-4-6-11)13(19)17(14(20)16-15)8-10-7-12(18(21)22)23-9-10/h2-7,9H,8H2,1H3,(H,16,20)/t15-/m0/s1
InChIKeyZZYOFTGEAUDRDY-HNNXBMFYSA-N
XLogP2.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione
CID 95282818
5-(2,4-dichlorophenyl)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione
CID 60524466
3-[(5-nitrothiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 47295024
(5S)-5-methyl-3-[(3-methylphenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 7177858
5-methyl-3-[2-(4-nitrophenyl)ethyl]-5-phenylimidazolidine-2,4-dione
CID 10664801
(5S)-3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7242913
(5S)-3-benzyl-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 51463779
3-[(3,4-dichlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 42964351
(5R)-5-(3-bromophenyl)-5-methyl-3-[(3-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 2710989
3-benzyl-5-(3-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 4804422
(5S)-3-benzyl-5-(3-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 7178046
(5R)-5-(4-tert-butylphenyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 7812605

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione (CID 94130619) is (5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione is C[C@@]1(c2ccccc2)NC(=O)N(Cc2csc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione?
The InChIKey is ZZYOFTGEAUDRDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-15(11-5-3-2-4-6-11)13(19)17(14(20)16-15)8-10-7-12(18(21)22)23-9-10/h2-7,9H,8H2,1H3,(H,16,20)/t15-/m0/s1.
What are the key properties of (5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione?
(5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione has a molecular weight of 331.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-[(5-nitrothiophen-3-yl)methyl]-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 94130619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).