2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C24H19ClN6O4S — CID 4527223

IUPAC2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4ccccc4Cl)c3=O)nc2C1
InChIInChI=1S/C24H19ClN6O4S/c1-24(2)11-17-21(18(32)12-24)36-23(26-17)30-22(33)20(28-27-16-6-4-3-5-15(16)25)19(29-30)13-7-9-14(10-8-13)31(34)35/h3-10,29H,11-12H2,1-2H3/b28-27+
InChIKeyJPYSXNRSVSBIDF-BYYHNAKLSA-N
MW522.97 g/mol
LogP6.42
Rot. Bonds5

About 2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 4527223) has the molecular formula C24H19ClN6O4S and a molecular weight of 522.97 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID4527223
Molecular FormulaC24H19ClN6O4S
Molecular Weight522.97 g/mol
Exact Mass522.09
IUPAC Name2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4ccccc4Cl)c3=O)nc2C1
InChIInChI=1S/C24H19ClN6O4S/c1-24(2)11-17-21(18(32)12-24)36-23(26-17)30-22(33)20(28-27-16-6-4-3-5-15(16)25)19(29-30)13-7-9-14(10-8-13)31(34)35/h3-10,29H,11-12H2,1-2H3/b28-27+
InChIKeyJPYSXNRSVSBIDF-BYYHNAKLSA-N
XLogP6.42
TPSA135.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.97
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 4527223) is 2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4ccccc4Cl)c3=O)nc2C1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is JPYSXNRSVSBIDF-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H19ClN6O4S/c1-24(2)11-17-21(18(32)12-24)36-23(26-17)30-22(33)20(28-27-16-6-4-3-5-15(16)25)19(29-30)13-7-9-14(10-8-13)31(34)35/h3-10,29H,11-12H2,1-2H3/b28-27+.
What are the key properties of 2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 522.97 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-2-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 4527223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).