[(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C18H14Cl2N4O3 — CID 177377247

IUPAC[(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1ccc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cn1
InChIInChI=1S/C18H14Cl2N4O3/c1-9-6-7-11(8-22-9)17(21)24-27-18(25)14-10(2)26-23-16(14)15-12(19)4-3-5-13(15)20/h3-8H,1-2H3,(H2,21,24)
InChIKeyXGEGNXDUSBMNFD-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.14
Rot. Bonds4

About [(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 177377247) has the molecular formula C18H14Cl2N4O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is [(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID177377247
Molecular FormulaC18H14Cl2N4O3
Molecular Weight405.24 g/mol
Exact Mass404.04
IUPAC Name[(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1ccc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cn1
InChIInChI=1S/C18H14Cl2N4O3/c1-9-6-7-11(8-22-9)17(21)24-27-18(25)14-10(2)26-23-16(14)15-12(19)4-3-5-13(15)20/h3-8H,1-2H3,(H2,21,24)
InChIKeyXGEGNXDUSBMNFD-UHFFFAOYSA-N
XLogP4.14
TPSA103.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 177377248
[(E)-[amino-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6293797
[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate
CID 2781697
[(Z)-[(2,6-dichlorophenyl)-nitromethylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6368908
[(Z)-[amino-(3-methoxyphenyl)methylidene]amino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 118060531
[(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6141504
2-phenoxyethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 59520410
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
(4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2818681
[amino-(4-chlorophenyl)methylidene]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]azanium
CID 7037414
ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate
CID 4163249

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 177377247) is [(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1ccc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cn1.
What is the InChIKey of [(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is XGEGNXDUSBMNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3/c1-9-6-7-11(8-22-9)17(21)24-27-18(25)14-10(2)26-23-16(14)15-12(19)4-3-5-13(15)20/h3-8H,1-2H3,(H2,21,24).
What are the key properties of [(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 405.24 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 177377247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).