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

C19H17N5O4S — CID 46932982

IUPACN-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
SMILESCc1ccc(C2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C19H17N5O4S/c1-12-2-4-13(5-3-12)19-23(18(26)11-29-19)21-17(25)10-22-16-7-6-15(24(27)28)8-14(16)9-20-22/h2-9,19H,10-11H2,1H3,(H,21,25)
InChIKeySQXNPLNBYUXBBY-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.56
Rot. Bonds5

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

N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide (PubChem CID 46932982) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
PubChem CID46932982
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC NameN-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
SMILESCc1ccc(C2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C19H17N5O4S/c1-12-2-4-13(5-3-12)19-23(18(26)11-29-19)21-17(25)10-22-16-7-6-15(24(27)28)8-14(16)9-20-22/h2-9,19H,10-11H2,1H3,(H,21,25)
InChIKeySQXNPLNBYUXBBY-UHFFFAOYSA-N
XLogP2.56
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
The IUPAC name of N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide (CID 46932982) is N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
The canonical SMILES for N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide is Cc1ccc(C2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
The InChIKey is SQXNPLNBYUXBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-12-2-4-13(5-3-12)19-23(18(26)11-29-19)21-17(25)10-22-16-7-6-15(24(27)28)8-14(16)9-20-22/h2-9,19H,10-11H2,1H3,(H,21,25).
What are the key properties of N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide has a molecular weight of 411.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide is sourced from PubChem (CID 46932982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).