2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide

C14H15IN4O2S — CID 75136872

IUPAC2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide
SMILESCc1nc(CC(N)=NOCC(=O)Nc2cccc(I)c2)cs1
InChIInChI=1S/C14H15IN4O2S/c1-9-17-12(8-22-9)6-13(16)19-21-7-14(20)18-11-4-2-3-10(15)5-11/h2-5,8H,6-7H2,1H3,(H2,16,19)(H,18,20)
InChIKeyDUMYXLMWKMLTFW-UHFFFAOYSA-N
MW430.27 g/mol
LogP2.53
Rot. Bonds6

About 2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide

2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide (PubChem CID 75136872) has the molecular formula C14H15IN4O2S and a molecular weight of 430.27 g/mol. Its IUPAC name is 2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide
PubChem CID75136872
Molecular FormulaC14H15IN4O2S
Molecular Weight430.27 g/mol
Exact Mass430.00
IUPAC Name2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide
SMILESCc1nc(CC(N)=NOCC(=O)Nc2cccc(I)c2)cs1
InChIInChI=1S/C14H15IN4O2S/c1-9-17-12(8-22-9)6-13(16)19-21-7-14(20)18-11-4-2-3-10(15)5-11/h2-5,8H,6-7H2,1H3,(H2,16,19)(H,18,20)
InChIKeyDUMYXLMWKMLTFW-UHFFFAOYSA-N
XLogP2.53
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-methylphenyl)acetamide
CID 75134438
2-[(E)-[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 60523791
methyl 3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 9123441
N-[3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]butanamide
CID 87026123
N'-[(3,5-dimethylphenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76870733
N-(3-methylsulfonylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 34236869
2-(2-methyl-1,3-thiazol-4-yl)-N-(3-nitrophenyl)acetamide
CID 19242160
2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 38205069
N-(2-methyl-4-pyridinyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110463240
N'-[(3-methyl-1,2-oxazol-5-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76889668
N'-[(3,4-dichlorophenyl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 75268261
N'-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76870759

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide?
The IUPAC name of 2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide (CID 75136872) is 2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide.
What is the SMILES notation for 2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide?
The canonical SMILES for 2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide is Cc1nc(CC(N)=NOCC(=O)Nc2cccc(I)c2)cs1.
What is the InChIKey of 2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide?
The InChIKey is DUMYXLMWKMLTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4O2S/c1-9-17-12(8-22-9)6-13(16)19-21-7-14(20)18-11-4-2-3-10(15)5-11/h2-5,8H,6-7H2,1H3,(H2,16,19)(H,18,20).
What are the key properties of 2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide?
2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide has a molecular weight of 430.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-amino-2-(2-methyl-1,3-thiazol-4-yl)ethylidene]amino]oxy-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 75136872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).