N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide

C15H16ClN3O3S — CID 76870735

IUPACN'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
SMILESCc1nc(CC(N)=NOCc2cc(Cl)c3c(c2)OCCO3)cs1
InChIInChI=1S/C15H16ClN3O3S/c1-9-18-11(8-23-9)6-14(17)19-22-7-10-4-12(16)15-13(5-10)20-2-3-21-15/h4-5,8H,2-3,6-7H2,1H3,(H2,17,19)
InChIKeyDNWQBWMGOOQHEX-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.91
Rot. Bonds5

About N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide

N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide (PubChem CID 76870735) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide.

Molecular Properties

Compound NameN'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
PubChem CID76870735
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC NameN'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
SMILESCc1nc(CC(N)=NOCc2cc(Cl)c3c(c2)OCCO3)cs1
InChIInChI=1S/C15H16ClN3O3S/c1-9-18-11(8-23-9)6-14(17)19-22-7-10-4-12(16)15-13(5-10)20-2-3-21-15/h4-5,8H,2-3,6-7H2,1H3,(H2,17,19)
InChIKeyDNWQBWMGOOQHEX-UHFFFAOYSA-N
XLogP2.91
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.91
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(3,4-dichlorophenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 75268261
N'-[(3,5-dimethylphenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76870733
N'-[(4-tert-butylphenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76889643
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422939
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 18276287
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420915
N'-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 57374618
2-(2-methyl-1,3-thiazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]ethanimidamide
CID 76889666
N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-piperidin-1-ylpyridine-4-carboximidamide
CID 97201635
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326566
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17406849
2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-methylphenyl)acetamide
CID 75134438

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
The IUPAC name of N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide (CID 76870735) is N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide.
What is the SMILES notation for N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
The canonical SMILES for N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide is Cc1nc(CC(N)=NOCc2cc(Cl)c3c(c2)OCCO3)cs1.
What is the InChIKey of N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
The InChIKey is DNWQBWMGOOQHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-9-18-11(8-23-9)6-14(17)19-22-7-10-4-12(16)15-13(5-10)20-2-3-21-15/h4-5,8H,2-3,6-7H2,1H3,(H2,17,19).
What are the key properties of N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide?
N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide has a molecular weight of 353.83 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide is sourced from PubChem (CID 76870735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).