5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one

C12H11ClN2OS — CID 89390471

IUPAC5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one
SMILES[H]/N=C(\C)c1cccc(Cn2sc(Cl)cc2=O)c1
InChIInChI=1S/C12H11ClN2OS/c1-8(14)10-4-2-3-9(5-10)7-15-12(16)6-11(13)17-15/h2-6,14H,7H2,1H3/b14-8+
InChIKeyBZHPQZZSQSUIPF-RIYZIHGNSA-N
MW266.75 g/mol
LogP3.00
Rot. Bonds3

About 5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one

5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one (PubChem CID 89390471) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one
PubChem CID89390471
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one
SMILES[H]/N=C(\C)c1cccc(Cn2sc(Cl)cc2=O)c1
InChIInChI=1S/C12H11ClN2OS/c1-8(14)10-4-2-3-9(5-10)7-15-12(16)6-11(13)17-15/h2-6,14H,7H2,1H3/b14-8+
InChIKeyBZHPQZZSQSUIPF-RIYZIHGNSA-N
XLogP3.00
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one?
The IUPAC name of 5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one (CID 89390471) is 5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one.
What is the SMILES notation for 5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one?
The canonical SMILES for 5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one is [H]/N=C(\C)c1cccc(Cn2sc(Cl)cc2=O)c1.
What is the InChIKey of 5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one?
The InChIKey is BZHPQZZSQSUIPF-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-8(14)10-4-2-3-9(5-10)7-15-12(16)6-11(13)17-15/h2-6,14H,7H2,1H3/b14-8+.
What are the key properties of 5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one?
5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one has a molecular weight of 266.75 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-ethanimidoylphenyl)methyl]-1,2-thiazol-3-one is sourced from PubChem (CID 89390471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).