6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one

C23H16ClN5O3S — CID 16745288

IUPAC6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one
SMILESO=C1Nc2ccccc2C12SC1C(=NNC1c1ccc([N+](=O)[O-])cc1)N2c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN5O3S/c24-14-7-11-15(12-8-14)28-21-20(19(26-27-21)13-5-9-16(10-6-13)29(31)32)33-23(28)17-3-1-2-4-18(17)25-22(23)30/h1-12,19-20,26H,(H,25,30)
InChIKeyUDSONNGLQWSMBN-UHFFFAOYSA-N
MW477.93 g/mol
LogP4.63
Rot. Bonds3

About 6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one

6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one (PubChem CID 16745288) has the molecular formula C23H16ClN5O3S and a molecular weight of 477.93 g/mol. Its IUPAC name is 6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one.

Molecular Properties

Compound Name6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one
PubChem CID16745288
Molecular FormulaC23H16ClN5O3S
Molecular Weight477.93 g/mol
Exact Mass477.07
IUPAC Name6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one
SMILESO=C1Nc2ccccc2C12SC1C(=NNC1c1ccc([N+](=O)[O-])cc1)N2c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN5O3S/c24-14-7-11-15(12-8-14)28-21-20(19(26-27-21)13-5-9-16(10-6-13)29(31)32)33-23(28)17-3-1-2-4-18(17)25-22(23)30/h1-12,19-20,26H,(H,25,30)
InChIKeyUDSONNGLQWSMBN-UHFFFAOYSA-N
XLogP4.63
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.63
H-Bond Donors ≤ 52
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 6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one?
The IUPAC name of 6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one (CID 16745288) is 6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one.
What is the SMILES notation for 6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one?
The canonical SMILES for 6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one is O=C1Nc2ccccc2C12SC1C(=NNC1c1ccc([N+](=O)[O-])cc1)N2c1ccc(Cl)cc1.
What is the InChIKey of 6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one?
The InChIKey is UDSONNGLQWSMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O3S/c24-14-7-11-15(12-8-14)28-21-20(19(26-27-21)13-5-9-16(10-6-13)29(31)32)33-23(28)17-3-1-2-4-18(17)25-22(23)30/h1-12,19-20,26H,(H,25,30).
What are the key properties of 6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one?
6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one has a molecular weight of 477.93 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(4-chlorophenyl)-3'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,3a-dihydro-2H-pyrazolo[3,4-d][1,3]thiazole]-2-one is sourced from PubChem (CID 16745288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).