[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate

C16H11Cl2N3O3 — CID 174229934

IUPAC[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate
SMILESNC(Cc1nc2ccccc2o1)=NOC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H11Cl2N3O3/c17-10-5-9(6-11(18)7-10)16(22)24-21-14(19)8-15-20-12-3-1-2-4-13(12)23-15/h1-7H,8H2,(H2,19,21)
InChIKeyCVXCOHLXIFTMOG-UHFFFAOYSA-N
MW364.19 g/mol
LogP3.81
Rot. Bonds4

About [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate

[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate (PubChem CID 174229934) has the molecular formula C16H11Cl2N3O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate
PubChem CID174229934
Molecular FormulaC16H11Cl2N3O3
Molecular Weight364.19 g/mol
Exact Mass363.02
IUPAC Name[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate
SMILESNC(Cc1nc2ccccc2o1)=NOC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H11Cl2N3O3/c17-10-5-9(6-11(18)7-10)16(22)24-21-14(19)8-15-20-12-3-1-2-4-13(12)23-15/h1-7H,8H2,(H2,19,21)
InChIKeyCVXCOHLXIFTMOG-UHFFFAOYSA-N
XLogP3.81
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate
CID 170925210
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 174224692
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-chlorophenyl)ethanone
CID 107989036
2-(1,3-benzoxazol-2-yl)-1-(3,5-dimethylphenyl)ethanone
CID 43118378
sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246
1,3-benzoxazol-2-ylmethyl 3-hydroxynaphthalene-2-carboxylate
CID 40734632
1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29404753
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(3-chlorophenyl)acetamide
CID 110711846
1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate
CID 71938022
2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide
CID 20719453
1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
CID 9325069

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate?
The IUPAC name of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate (CID 174229934) is [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate.
What is the SMILES notation for [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate?
The canonical SMILES for [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate is NC(Cc1nc2ccccc2o1)=NOC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate?
The InChIKey is CVXCOHLXIFTMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3/c17-10-5-9(6-11(18)7-10)16(22)24-21-14(19)8-15-20-12-3-1-2-4-13(12)23-15/h1-7H,8H2,(H2,19,21).
What are the key properties of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate?
[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate has a molecular weight of 364.19 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate is sourced from PubChem (CID 174229934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).