ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate

C17H15ClN4O3S — CID 2744691

IUPACethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1-c1csc(NN=Cc2ccccc2Cl)n1
InChIInChI=1S/C17H15ClN4O3S/c1-3-24-16(23)15-14(10(2)25-22-15)13-9-26-17(20-13)21-19-8-11-6-4-5-7-12(11)18/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyZOQRDNHZJDFXCW-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.38
Rot. Bonds6

About ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate

ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 2744691) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID2744691
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Nameethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1-c1csc(NN=Cc2ccccc2Cl)n1
InChIInChI=1S/C17H15ClN4O3S/c1-3-24-16(23)15-14(10(2)25-22-15)13-9-26-17(20-13)21-19-8-11-6-4-5-7-12(11)18/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyZOQRDNHZJDFXCW-UHFFFAOYSA-N
XLogP4.38
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate (CID 2744691) is ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1-c1csc(NN=Cc2ccccc2Cl)n1.
What is the InChIKey of ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is ZOQRDNHZJDFXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-3-24-16(23)15-14(10(2)25-22-15)13-9-26-17(20-13)21-19-8-11-6-4-5-7-12(11)18/h4-9H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 390.85 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 2744691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).