2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C12H13ClN2O2S — CID 75392442

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1Cc1cnc(Cl)s1
InChIInChI=1S/C12H13ClN2O2S/c13-12-14-5-7(18-12)6-15-10(16)8-3-1-2-4-9(8)11(15)17/h5,8-9H,1-4,6H2
InChIKeyVTVBESXUAJNNFG-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.47
Rot. Bonds2

About 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 75392442) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID75392442
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1Cc1cnc(Cl)s1
InChIInChI=1S/C12H13ClN2O2S/c13-12-14-5-7(18-12)6-15-10(16)8-3-1-2-4-9(8)11(15)17/h5,8-9H,1-4,6H2
InChIKeyVTVBESXUAJNNFG-UHFFFAOYSA-N
XLogP2.47
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.47
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]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 75392442) is 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1Cc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is VTVBESXUAJNNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-12-14-5-7(18-12)6-15-10(16)8-3-1-2-4-9(8)11(15)17/h5,8-9H,1-4,6H2.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 284.77 g/mol, XLogP of 2.47, 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]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 75392442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).