N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide

C18H14ClN3O4S — CID 7434085

IUPACN-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)/N=c1\sccn1Cc1ccccc1Cl
InChIInChI=1S/C18H14ClN3O4S/c19-16-4-2-1-3-13(16)11-21-9-10-27-18(21)20-17(23)12-26-15-7-5-14(6-8-15)22(24)25/h1-10H,11-12H2/b20-18-
InChIKeyHWOBPVXCDHUCMT-ZZEZOPTASA-N
MW403.85 g/mol
LogP3.67
Rot. Bonds6

About N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide

N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide (PubChem CID 7434085) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide
PubChem CID7434085
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC NameN-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)/N=c1\sccn1Cc1ccccc1Cl
InChIInChI=1S/C18H14ClN3O4S/c19-16-4-2-1-3-13(16)11-21-9-10-27-18(21)20-17(23)12-26-15-7-5-14(6-8-15)22(24)25/h1-10H,11-12H2/b20-18-
InChIKeyHWOBPVXCDHUCMT-ZZEZOPTASA-N
XLogP3.67
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8643911
[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] 5-methylthiophene-2-carboxylate
CID 2517202
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide
CID 27676586
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] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203125
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
methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate
CID 9054250
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 2943783
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 60599665
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(oxolan-2-ylmethoxy)propanamide
CID 55718292

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide (CID 7434085) is N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)/N=c1\sccn1Cc1ccccc1Cl.
What is the InChIKey of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide?
The InChIKey is HWOBPVXCDHUCMT-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c19-16-4-2-1-3-13(16)11-21-9-10-27-18(21)20-17(23)12-26-15-7-5-14(6-8-15)22(24)25/h1-10H,11-12H2/b20-18-.
What are the key properties of N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide?
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide has a molecular weight of 403.85 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 7434085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).