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

C12H7ClN2O2S — CID 161215359

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(Cc3cnc(Cl)s3)cccc21
InChIInChI=1S/C12H7ClN2O2S/c13-12-14-5-7(18-12)4-6-2-1-3-8-9(6)11(17)15-10(8)16/h1-3,5H,4H2,(H,15,16,17)
InChIKeyUWUBFPWRAOSPHY-UHFFFAOYSA-N
MW278.72 g/mol
LogP2.27
Rot. Bonds2

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

4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione (PubChem CID 161215359) has the molecular formula C12H7ClN2O2S and a molecular weight of 278.72 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione
PubChem CID161215359
Molecular FormulaC12H7ClN2O2S
Molecular Weight278.72 g/mol
Exact Mass277.99
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(Cc3cnc(Cl)s3)cccc21
InChIInChI=1S/C12H7ClN2O2S/c13-12-14-5-7(18-12)4-6-2-1-3-8-9(6)11(17)15-10(8)16/h1-3,5H,4H2,(H,15,16,17)
InChIKeyUWUBFPWRAOSPHY-UHFFFAOYSA-N
XLogP2.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione (CID 161215359) is 4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione is O=C1NC(=O)c2c(Cc3cnc(Cl)s3)cccc21.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione?
The InChIKey is UWUBFPWRAOSPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S/c13-12-14-5-7(18-12)4-6-2-1-3-8-9(6)11(17)15-10(8)16/h1-3,5H,4H2,(H,15,16,17).
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione?
4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione has a molecular weight of 278.72 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 161215359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).