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

C18H14BrN5O4S — CID 46935201

IUPACN-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1cccc(Br)c1
InChIInChI=1S/C18H14BrN5O4S/c19-13-3-1-2-11(6-13)18-23(17(26)10-29-18)21-16(25)9-22-15-5-4-14(24(27)28)7-12(15)8-20-22/h1-8,18H,9-10H2,(H,21,25)
InChIKeyADFDYLLKOYNGAQ-UHFFFAOYSA-N
MW476.31 g/mol
LogP3.01
Rot. Bonds5

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

N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide (PubChem CID 46935201) has the molecular formula C18H14BrN5O4S and a molecular weight of 476.31 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
PubChem CID46935201
Molecular FormulaC18H14BrN5O4S
Molecular Weight476.31 g/mol
Exact Mass474.99
IUPAC NameN-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1cccc(Br)c1
InChIInChI=1S/C18H14BrN5O4S/c19-13-3-1-2-11(6-13)18-23(17(26)10-29-18)21-16(25)9-22-15-5-4-14(24(27)28)7-12(15)8-20-22/h1-8,18H,9-10H2,(H,21,25)
InChIKeyADFDYLLKOYNGAQ-UHFFFAOYSA-N
XLogP3.01
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 53.01
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-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
The IUPAC name of N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide (CID 46935201) is N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
The canonical SMILES for N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide is O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
The InChIKey is ADFDYLLKOYNGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O4S/c19-13-3-1-2-11(6-13)18-23(17(26)10-29-18)21-16(25)9-22-15-5-4-14(24(27)28)7-12(15)8-20-22/h1-8,18H,9-10H2,(H,21,25).
What are the key properties of N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide?
N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide has a molecular weight of 476.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(5-nitroindazol-1-yl)acetamide is sourced from PubChem (CID 46935201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).