ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate

C14H14N4O5S — CID 3815079

IUPACethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NNC(=O)c2ccc([N+](=O)[O-])cc2)sc1C
InChIInChI=1S/C14H14N4O5S/c1-3-23-13(20)11-8(2)24-14(15-11)17-16-12(19)9-4-6-10(7-5-9)18(21)22/h4-7H,3H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyGRFPHNGXYHSIEZ-UHFFFAOYSA-N
MW350.36 g/mol
LogP2.29
Rot. Bonds6

About ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate

ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate (PubChem CID 3815079) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate
PubChem CID3815079
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Nameethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NNC(=O)c2ccc([N+](=O)[O-])cc2)sc1C
InChIInChI=1S/C14H14N4O5S/c1-3-23-13(20)11-8(2)24-14(15-11)17-16-12(19)9-4-6-10(7-5-9)18(21)22/h4-7H,3H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyGRFPHNGXYHSIEZ-UHFFFAOYSA-N
XLogP2.29
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate (CID 3815079) is ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NNC(=O)c2ccc([N+](=O)[O-])cc2)sc1C.
What is the InChIKey of ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GRFPHNGXYHSIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-3-23-13(20)11-8(2)24-14(15-11)17-16-12(19)9-4-6-10(7-5-9)18(21)22/h4-7H,3H2,1-2H3,(H,15,17)(H,16,19).
What are the key properties of ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 350.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[2-(4-nitrobenzoyl)hydrazinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3815079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).