N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide

C17H13ClN4O4S — CID 8643911

IUPACN-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])/N=c1\sccn1Cc1ccccc1Cl
InChIInChI=1S/C17H13ClN4O4S/c18-13-5-2-1-4-12(13)10-21-8-9-27-17(21)20-15(23)11-26-14-6-3-7-19-16(14)22(24)25/h1-9H,10-11H2/b20-17-
InChIKeyDIFNEYOTDZIJDT-JZJYNLBNSA-N
MW404.84 g/mol
LogP3.06
Rot. Bonds6

About N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide

N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide (PubChem CID 8643911) has the molecular formula C17H13ClN4O4S and a molecular weight of 404.84 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide.

Molecular Properties

Compound NameN-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
PubChem CID8643911
Molecular FormulaC17H13ClN4O4S
Molecular Weight404.84 g/mol
Exact Mass404.03
IUPAC NameN-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])/N=c1\sccn1Cc1ccccc1Cl
InChIInChI=1S/C17H13ClN4O4S/c18-13-5-2-1-4-12(13)10-21-8-9-27-17(21)20-15(23)11-26-14-6-3-7-19-16(14)22(24)25/h1-9H,10-11H2/b20-17-
InChIKeyDIFNEYOTDZIJDT-JZJYNLBNSA-N
XLogP3.06
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide
CID 7434085
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414135
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525232
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203125
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2517202
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2686917
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2686905
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703150
N-[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 46411211
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 41118302
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 24509115
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2497795

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The IUPAC name of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide (CID 8643911) is N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide.
What is the SMILES notation for N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The canonical SMILES for N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide is O=C(COc1cccnc1[N+](=O)[O-])/N=c1\sccn1Cc1ccccc1Cl.
What is the InChIKey of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The InChIKey is DIFNEYOTDZIJDT-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H13ClN4O4S/c18-13-5-2-1-4-12(13)10-21-8-9-27-17(21)20-15(23)11-26-14-6-3-7-19-16(14)22(24)25/h1-9H,10-11H2/b20-17-.
What are the key properties of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide has a molecular weight of 404.84 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide is sourced from PubChem (CID 8643911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).