2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide

C13H11ClN4O2S — CID 146298756

IUPAC2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide
SMILESN#CC(NOCc1csc(-c2ccc(Cl)cc2)n1)C(N)=O
InChIInChI=1S/C13H11ClN4O2S/c14-9-3-1-8(2-4-9)13-17-10(7-21-13)6-20-18-11(5-15)12(16)19/h1-4,7,11,18H,6H2,(H2,16,19)
InChIKeyLURZOEKPEAMBFY-UHFFFAOYSA-N
MW322.78 g/mol
LogP1.86
Rot. Bonds6

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide (PubChem CID 146298756) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide
PubChem CID146298756
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide
SMILESN#CC(NOCc1csc(-c2ccc(Cl)cc2)n1)C(N)=O
InChIInChI=1S/C13H11ClN4O2S/c14-9-3-1-8(2-4-9)13-17-10(7-21-13)6-20-18-11(5-15)12(16)19/h1-4,7,11,18H,6H2,(H2,16,19)
InChIKeyLURZOEKPEAMBFY-UHFFFAOYSA-N
XLogP1.86
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chlorophenoxy)acetate
CID 7750797
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 8523886
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879492
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664153
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579793
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7882402
2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile
CID 3711776
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(furan-2-carbonylamino)acetate
CID 7880026
(1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide
CID 162779946
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003631
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736570
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 32978171

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide (CID 146298756) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide is N#CC(NOCc1csc(-c2ccc(Cl)cc2)n1)C(N)=O.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide?
The InChIKey is LURZOEKPEAMBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c14-9-3-1-8(2-4-9)13-17-10(7-21-13)6-20-18-11(5-15)12(16)19/h1-4,7,11,18H,6H2,(H2,16,19).
What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide?
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide has a molecular weight of 322.78 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide is sourced from PubChem (CID 146298756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).