1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione

C10H11ClN2O2S — CID 79765235

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1Cc1cnc(Cl)s1
InChIInChI=1S/C10H11ClN2O2S/c11-10-12-5-7(16-10)6-13-8(14)3-1-2-4-9(13)15/h5H,1-4,6H2
InChIKeySEZNFLKJQHOHAN-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.23
Rot. Bonds2

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione

1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione (PubChem CID 79765235) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione
PubChem CID79765235
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1Cc1cnc(Cl)s1
InChIInChI=1S/C10H11ClN2O2S/c11-10-12-5-7(16-10)6-13-8(14)3-1-2-4-9(13)15/h5H,1-4,6H2
InChIKeySEZNFLKJQHOHAN-UHFFFAOYSA-N
XLogP2.23
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.23
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 1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione (CID 79765235) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione is O=C1CCCCC(=O)N1Cc1cnc(Cl)s1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione?
The InChIKey is SEZNFLKJQHOHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c11-10-12-5-7(16-10)6-13-8(14)3-1-2-4-9(13)15/h5H,1-4,6H2.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione has a molecular weight of 258.73 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]azepane-2,7-dione is sourced from PubChem (CID 79765235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).