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

C17H10N4O4S — CID 127026912

IUPAC2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C17H10N4O4S/c22-15-12-3-1-2-4-13(12)16(23)20(15)19-17-18-14(9-26-17)10-5-7-11(8-6-10)21(24)25/h1-9H,(H,18,19)
InChIKeyCYYZNNMIXRXCJY-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.34
Rot. Bonds4

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

2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione (PubChem CID 127026912) has the molecular formula C17H10N4O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione
PubChem CID127026912
Molecular FormulaC17H10N4O4S
Molecular Weight366.36 g/mol
Exact Mass366.04
IUPAC Name2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C17H10N4O4S/c22-15-12-3-1-2-4-13(12)16(23)20(15)19-17-18-14(9-26-17)10-5-7-11(8-6-10)21(24)25/h1-9H,(H,18,19)
InChIKeyCYYZNNMIXRXCJY-UHFFFAOYSA-N
XLogP3.34
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.34
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-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione (CID 127026912) is 2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione?
The InChIKey is CYYZNNMIXRXCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O4S/c22-15-12-3-1-2-4-13(12)16(23)20(15)19-17-18-14(9-26-17)10-5-7-11(8-6-10)21(24)25/h1-9H,(H,18,19).
What are the key properties of 2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione?
2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione has a molecular weight of 366.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 127026912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).