4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione

C12H8ClN3O2S — CID 107123930

IUPAC4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(Cc1ncc(Cl)s1)C2=O
InChIInChI=1S/C12H8ClN3O2S/c13-8-4-15-9(19-8)5-16-11(17)6-2-1-3-7(14)10(6)12(16)18/h1-4H,5,14H2
InChIKeyLMBWZJYIIRMJMB-UHFFFAOYSA-N
MW293.74 g/mol
LogP2.17
Rot. Bonds2

About 4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione

4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione (PubChem CID 107123930) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
PubChem CID107123930
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(Cc1ncc(Cl)s1)C2=O
InChIInChI=1S/C12H8ClN3O2S/c13-8-4-15-9(19-8)5-16-11(17)6-2-1-3-7(14)10(6)12(16)18/h1-4H,5,14H2
InChIKeyLMBWZJYIIRMJMB-UHFFFAOYSA-N
XLogP2.17
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione (CID 107123930) is 4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione is Nc1cccc2c1C(=O)N(Cc1ncc(Cl)s1)C2=O.
What is the InChIKey of 4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is LMBWZJYIIRMJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c13-8-4-15-9(19-8)5-16-11(17)6-2-1-3-7(14)10(6)12(16)18/h1-4H,5,14H2.
What are the key properties of 4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?
4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 293.74 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 107123930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).