ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate

C11H9N3O4S — CID 66942453

IUPACethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H9N3O4S/c1-2-18-11(15)10-13-12-9(19-10)7-5-3-4-6-8(7)14(16)17/h3-6H,2H2,1H3
InChIKeyYKDVBXXCWFOPIL-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.29
Rot. Bonds4

About ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 66942453) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID66942453
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Nameethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H9N3O4S/c1-2-18-11(15)10-13-12-9(19-10)7-5-3-4-6-8(7)14(16)17/h3-6H,2H2,1H3
InChIKeyYKDVBXXCWFOPIL-UHFFFAOYSA-N
XLogP2.29
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.29
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

ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
2-ethyl-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 66942360
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 2-(2-aminophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate;ethyl 2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 158085251
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
CID 15814157
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
ethyl 5-(3-fluoro-2-pyridinyl)-1,3,4-thiadiazole-2-carboxylate
CID 140916991
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)-1,3,4-thiadiazole-2-carboxylate
CID 66647225
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
CID 79309794

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate (CID 66942453) is ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is YKDVBXXCWFOPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-2-18-11(15)10-13-12-9(19-10)7-5-3-4-6-8(7)14(16)17/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 279.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 66942453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).