5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione

C18H16N6O4S — CID 60514500

IUPAC5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCn1cc(-c2nc(CN3C(=O)NC(C)(c4ccc([N+](=O)[O-])cc4)C3=O)cs2)cn1
InChIInChI=1S/C18H16N6O4S/c1-18(12-3-5-14(6-4-12)24(27)28)16(25)23(17(26)21-18)9-13-10-29-15(20-13)11-7-19-22(2)8-11/h3-8,10H,9H2,1-2H3,(H,21,26)
InChIKeyRKHDZONRTIQODD-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.42
Rot. Bonds5

About 5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione

5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 60514500) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is 5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID60514500
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCn1cc(-c2nc(CN3C(=O)NC(C)(c4ccc([N+](=O)[O-])cc4)C3=O)cs2)cn1
InChIInChI=1S/C18H16N6O4S/c1-18(12-3-5-14(6-4-12)24(27)28)16(25)23(17(26)21-18)9-13-10-29-15(20-13)11-7-19-22(2)8-11/h3-8,10H,9H2,1-2H3,(H,21,26)
InChIKeyRKHDZONRTIQODD-UHFFFAOYSA-N
XLogP2.42
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione (CID 60514500) is 5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione is Cn1cc(-c2nc(CN3C(=O)NC(C)(c4ccc([N+](=O)[O-])cc4)C3=O)cs2)cn1.
What is the InChIKey of 5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is RKHDZONRTIQODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S/c1-18(12-3-5-14(6-4-12)24(27)28)16(25)23(17(26)21-18)9-13-10-29-15(20-13)11-7-19-22(2)8-11/h3-8,10H,9H2,1-2H3,(H,21,26).
What are the key properties of 5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione?
5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 412.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-5-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 60514500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).