[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate

C13H10Cl3N3O3 — CID 2781697

IUPAC[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(N)=NOC(=O)CCl
InChIInChI=1S/C13H10Cl3N3O3/c1-6-10(13(17)19-22-9(20)5-14)12(18-21-6)11-7(15)3-2-4-8(11)16/h2-4H,5H2,1H3,(H2,17,19)
InChIKeyRVSHSRSBDVNYDM-UHFFFAOYSA-N
MW362.60 g/mol
LogP3.36
Rot. Bonds4

About [[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate

[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate (PubChem CID 2781697) has the molecular formula C13H10Cl3N3O3 and a molecular weight of 362.60 g/mol. Its IUPAC name is [[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate.

Molecular Properties

Compound Name[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate
PubChem CID2781697
Molecular FormulaC13H10Cl3N3O3
Molecular Weight362.60 g/mol
Exact Mass360.98
IUPAC Name[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(N)=NOC(=O)CCl
InChIInChI=1S/C13H10Cl3N3O3/c1-6-10(13(17)19-22-9(20)5-14)12(18-21-6)11-7(15)3-2-4-8(11)16/h2-4H,5H2,1H3,(H2,17,19)
InChIKeyRVSHSRSBDVNYDM-UHFFFAOYSA-N
XLogP3.36
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

[(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
[(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 177377247
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 177377248
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylbutyl)-1,2-oxazole-4-carboxamide
CID 718172
[(Z)-[(2,6-dichlorophenyl)-nitromethylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6368908
1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one
CID 173416899
2-phenoxyethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 59520410
[amino-(4-chlorophenyl)methylidene]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]azanium
CID 7037414
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
3-(2,6-dichlorophenyl)-N-hexyl-5-methyl-1,2-oxazole-4-carboxamide
CID 3360708

Frequently Asked Questions

What is the IUPAC name of [[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate?
The IUPAC name of [[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate (CID 2781697) is [[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate.
What is the SMILES notation for [[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate?
The canonical SMILES for [[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate is Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=NOC(=O)CCl.
What is the InChIKey of [[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate?
The InChIKey is RVSHSRSBDVNYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3N3O3/c1-6-10(13(17)19-22-9(20)5-14)12(18-21-6)11-7(15)3-2-4-8(11)16/h2-4H,5H2,1H3,(H2,17,19).
What are the key properties of [[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate?
[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate has a molecular weight of 362.60 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate is sourced from PubChem (CID 2781697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).