[2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate

C15H10ClN3O3S — CID 22302977

IUPAC[2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate
SMILES[H]/N=C(/COC(=O)c1ccc(Cl)cc1)c1csc(-c2ccno2)n1
InChIInChI=1S/C15H10ClN3O3S/c16-10-3-1-9(2-4-10)15(20)21-7-11(17)12-8-23-14(19-12)13-5-6-18-22-13/h1-6,8,17H,7H2/b17-11-
InChIKeyYKVAEOCLLDYEST-BOPFTXTBSA-N
MW347.78 g/mol
LogP3.68
Rot. Bonds5

About [2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate

[2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate (PubChem CID 22302977) has the molecular formula C15H10ClN3O3S and a molecular weight of 347.78 g/mol. Its IUPAC name is [2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate
PubChem CID22302977
Molecular FormulaC15H10ClN3O3S
Molecular Weight347.78 g/mol
Exact Mass347.01
IUPAC Name[2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate
SMILES[H]/N=C(/COC(=O)c1ccc(Cl)cc1)c1csc(-c2ccno2)n1
InChIInChI=1S/C15H10ClN3O3S/c16-10-3-1-9(2-4-10)15(20)21-7-11(17)12-8-23-14(19-12)13-5-6-18-22-13/h1-6,8,17H,7H2/b17-11-
InChIKeyYKVAEOCLLDYEST-BOPFTXTBSA-N
XLogP3.68
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate?
The IUPAC name of [2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate (CID 22302977) is [2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate?
The canonical SMILES for [2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate is [H]/N=C(/COC(=O)c1ccc(Cl)cc1)c1csc(-c2ccno2)n1.
What is the InChIKey of [2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate?
The InChIKey is YKVAEOCLLDYEST-BOPFTXTBSA-N. The full InChI is InChI=1S/C15H10ClN3O3S/c16-10-3-1-9(2-4-10)15(20)21-7-11(17)12-8-23-14(19-12)13-5-6-18-22-13/h1-6,8,17H,7H2/b17-11-.
What are the key properties of [2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate?
[2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate has a molecular weight of 347.78 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-imino-2-[2-(1,2-oxazol-5-yl)-1,3-thiazol-4-yl]ethyl] 4-chlorobenzoate is sourced from PubChem (CID 22302977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).