methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate

C20H17ClN2O3S — CID 139716660

IUPACmethyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)nc1CON=C(C)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-13(14-8-10-16(21)11-9-14)23-26-12-17-18(20(24)25-2)27-19(22-17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyJOSXCLBIFWNEFT-UHFFFAOYSA-N
MW400.89 g/mol
LogP5.19
Rot. Bonds6

About methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate

methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 139716660) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID139716660
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Namemethyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)nc1CON=C(C)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-13(14-8-10-16(21)11-9-14)23-26-12-17-18(20(24)25-2)27-19(22-17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyJOSXCLBIFWNEFT-UHFFFAOYSA-N
XLogP5.19
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
CID 24951029
methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 114374866
methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 114358841
1-[2-(4-chlorophenyl)-4-propyl-1,3-thiazol-5-yl]ethanone
CID 82431610
4-[(4-chlorobenzoyl)amino]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 10126129
methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 154420704
4-[(4-chlorobenzoyl)-methylamino]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 10150386
ethyl 2-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
CID 67459217
2-[2-[[(E)-1-(4-chlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-(methoxyamino)-N-methylacetamide
CID 166821315
[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino] N-ethylcarbamate
CID 3782726
methyl 2-(3-bromophenyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114374877

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate (CID 139716660) is methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccccc2)nc1CON=C(C)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is JOSXCLBIFWNEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-13(14-8-10-16(21)11-9-14)23-26-12-17-18(20(24)25-2)27-19(22-17)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate?
methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 400.89 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139716660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).