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

C14H13N3O5S — CID 95282818

IUPAC(5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione
SMILESCc1ccc([C@]2(C)NC(=O)N(Cc3csc([N+](=O)[O-])c3)C2=O)o1
InChIInChI=1S/C14H13N3O5S/c1-8-3-4-10(22-8)14(2)12(18)16(13(19)15-14)6-9-5-11(17(20)21)23-7-9/h3-5,7H,6H2,1-2H3,(H,15,19)/t14-/m0/s1
InChIKeyCOLAENGMHRIZOI-AWEZNQCLSA-N
MW335.34 g/mol
LogP2.52
Rot. Bonds4

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

(5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione (PubChem CID 95282818) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is (5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione
PubChem CID95282818
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name(5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione
SMILESCc1ccc([C@]2(C)NC(=O)N(Cc3csc([N+](=O)[O-])c3)C2=O)o1
InChIInChI=1S/C14H13N3O5S/c1-8-3-4-10(22-8)14(2)12(18)16(13(19)15-14)6-9-5-11(17(20)21)23-7-9/h3-5,7H,6H2,1-2H3,(H,15,19)/t14-/m0/s1
InChIKeyCOLAENGMHRIZOI-AWEZNQCLSA-N
XLogP2.52
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione (CID 95282818) is (5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione is Cc1ccc([C@]2(C)NC(=O)N(Cc3csc([N+](=O)[O-])c3)C2=O)o1.
What is the InChIKey of (5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is COLAENGMHRIZOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-8-3-4-10(22-8)14(2)12(18)16(13(19)15-14)6-9-5-11(17(20)21)23-7-9/h3-5,7H,6H2,1-2H3,(H,15,19)/t14-/m0/s1.
What are the key properties of (5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione?
(5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 335.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-(5-methylfuran-2-yl)-3-[(5-nitrothiophen-3-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 95282818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).