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

C17H12Cl2N4O3 — CID 177377248

IUPAC[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1cccnc1
InChIInChI=1S/C17H12Cl2N4O3/c1-9-13(15(22-25-9)14-11(18)5-2-6-12(14)19)17(24)26-23-16(20)10-4-3-7-21-8-10/h2-8H,1H3,(H2,20,23)
InChIKeyNDQAPBVGLNOQFC-UHFFFAOYSA-N
MW391.21 g/mol
LogP3.83
Rot. Bonds4

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

[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 177377248) has the molecular formula C17H12Cl2N4O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is [(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID177377248
Molecular FormulaC17H12Cl2N4O3
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Name[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1cccnc1
InChIInChI=1S/C17H12Cl2N4O3/c1-9-13(15(22-25-9)14-11(18)5-2-6-12(14)19)17(24)26-23-16(20)10-4-3-7-21-8-10/h2-8H,1H3,(H2,20,23)
InChIKeyNDQAPBVGLNOQFC-UHFFFAOYSA-N
XLogP3.83
TPSA103.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.83
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-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 177377247
[(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
[[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate
CID 2886927
[(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6141504
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
3-(2,6-dichlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 1070191
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
(4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2818681
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
CID 8779173

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 177377248) is [(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1cccnc1.
What is the InChIKey of [(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is NDQAPBVGLNOQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3/c1-9-13(15(22-25-9)14-11(18)5-2-6-12(14)19)17(24)26-23-16(20)10-4-3-7-21-8-10/h2-8H,1H3,(H2,20,23).
What are the key properties of [(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 391.21 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 177377248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).