ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate

C18H16N4O4S — CID 57326223

IUPACethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate
SMILESCCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C18H16N4O4S/c1-2-26-16(23)12-19-18-20-17(13-6-4-3-5-7-13)21(27-18)14-8-10-15(11-9-14)22(24)25/h3-11H,2,12H2,1H3/b19-18+
InChIKeySZEGPRDPPZCLEC-VHEBQXMUSA-N
MW384.42 g/mol
LogP2.97
Rot. Bonds6

About ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate

ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate (PubChem CID 57326223) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate
PubChem CID57326223
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Nameethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate
SMILESCCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C18H16N4O4S/c1-2-26-16(23)12-19-18-20-17(13-6-4-3-5-7-13)21(27-18)14-8-10-15(11-9-14)22(24)25/h3-11H,2,12H2,1H3/b19-18+
InChIKeySZEGPRDPPZCLEC-VHEBQXMUSA-N
XLogP2.97
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide
CID 56964905
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate
CID 166163576
ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
CID 43949428
ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3581066
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate
CID 126023544
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
CID 541184
2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 155927443
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate?
The IUPAC name of ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate (CID 57326223) is ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate is CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate?
The InChIKey is SZEGPRDPPZCLEC-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-2-26-16(23)12-19-18-20-17(13-6-4-3-5-7-13)21(27-18)14-8-10-15(11-9-14)22(24)25/h3-11H,2,12H2,1H3/b19-18+.
What are the key properties of ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate?
ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate has a molecular weight of 384.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate is sourced from PubChem (CID 57326223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).