2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

C25H16N4O4S — CID 162676887

IUPAC2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(-c2csc(N/C=C\c3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C25H16N4O4S/c30-23-19-6-2-3-7-20(19)24(31)28(23)18-11-9-16(10-12-18)21-15-34-25(27-21)26-14-13-17-5-1-4-8-22(17)29(32)33/h1-15H,(H,26,27)/b14-13-
InChIKeyGATZOVLHPFAHGM-YPKPFQOOSA-N
MW468.49 g/mol
LogP5.60
Rot. Bonds6

About 2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione (PubChem CID 162676887) has the molecular formula C25H16N4O4S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
PubChem CID162676887
Molecular FormulaC25H16N4O4S
Molecular Weight468.49 g/mol
Exact Mass468.09
IUPAC Name2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(-c2csc(N/C=C\c3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C25H16N4O4S/c30-23-19-6-2-3-7-20(19)24(31)28(23)18-11-9-16(10-12-18)21-15-34-25(27-21)26-14-13-17-5-1-4-8-22(17)29(32)33/h1-15H,(H,26,27)/b14-13-
InChIKeyGATZOVLHPFAHGM-YPKPFQOOSA-N
XLogP5.60
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.60
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione (CID 162676887) is 2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(-c2csc(N/C=C\c3ccccc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?
The InChIKey is GATZOVLHPFAHGM-YPKPFQOOSA-N. The full InChI is InChI=1S/C25H16N4O4S/c30-23-19-6-2-3-7-20(19)24(31)28(23)18-11-9-16(10-12-18)21-15-34-25(27-21)26-14-13-17-5-1-4-8-22(17)29(32)33/h1-15H,(H,26,27)/b14-13-.
What are the key properties of 2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione?
2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione has a molecular weight of 468.49 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(Z)-2-(2-nitrophenyl)ethenyl]amino]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 162676887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).