N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide

C20H20N6O4S — CID 46932983

IUPACN-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
SMILESCN(C)c1ccc(C2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H20N6O4S/c1-23(2)15-5-3-13(4-6-15)20-25(19(28)12-31-20)22-18(27)11-24-17-8-7-16(26(29)30)9-14(17)10-21-24/h3-10,20H,11-12H2,1-2H3,(H,22,27)
InChIKeyGIMQBXWKJVVQOP-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.32
Rot. Bonds6

About N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide

N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide (PubChem CID 46932983) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
PubChem CID46932983
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
SMILESCN(C)c1ccc(C2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H20N6O4S/c1-23(2)15-5-3-13(4-6-15)20-25(19(28)12-31-20)22-18(27)11-24-17-8-7-16(26(29)30)9-14(17)10-21-24/h3-10,20H,11-12H2,1-2H3,(H,22,27)
InChIKeyGIMQBXWKJVVQOP-UHFFFAOYSA-N
XLogP2.32
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide (CID 46932983) is N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide is CN(C)c1ccc(C2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
The InChIKey is GIMQBXWKJVVQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-23(2)15-5-3-13(4-6-15)20-25(19(28)12-31-20)22-18(27)11-24-17-8-7-16(26(29)30)9-14(17)10-21-24/h3-10,20H,11-12H2,1-2H3,(H,22,27).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide has a molecular weight of 440.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide is sourced from PubChem (CID 46932983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).