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

C12H7ClN2O2S — CID 1481661

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(Cl)s1
InChIInChI=1S/C12H7ClN2O2S/c13-12-14-5-7(18-12)6-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-5H,6H2
InChIKeyKZDJNJBEHMLRES-UHFFFAOYSA-N
MW278.72 g/mol
LogP2.59
Rot. Bonds2

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

2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione (PubChem CID 1481661) has the molecular formula C12H7ClN2O2S and a molecular weight of 278.72 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione
PubChem CID1481661
Molecular FormulaC12H7ClN2O2S
Molecular Weight278.72 g/mol
Exact Mass277.99
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(Cl)s1
InChIInChI=1S/C12H7ClN2O2S/c13-12-14-5-7(18-12)6-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-5H,6H2
InChIKeyKZDJNJBEHMLRES-UHFFFAOYSA-N
XLogP2.59
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione (CID 1481661) is 2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione?
The InChIKey is KZDJNJBEHMLRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S/c13-12-14-5-7(18-12)6-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-5H,6H2.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione?
2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione has a molecular weight of 278.72 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 1481661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).