ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate

C12H10N2O4S — CID 54007539

IUPACethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H10N2O4S/c1-2-18-12(15)10-7-13-11(19-10)8-4-3-5-9(6-8)14(16)17/h3-7H,2H2,1H3
InChIKeyKPYJVNZJGPPWEG-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.89
Rot. Bonds4

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

ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 54007539) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
PubChem CID54007539
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Nameethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H10N2O4S/c1-2-18-12(15)10-7-13-11(19-10)8-4-3-5-9(6-8)14(16)17/h3-7H,2H2,1H3
InChIKeyKPYJVNZJGPPWEG-UHFFFAOYSA-N
XLogP2.89
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.89
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

ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
ethyl 2-(3-nitro-1H-indol-5-yl)-1,3-thiazole-5-carboxylate
CID 68754952
N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 62653364
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 11057744
amino 2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 66826514
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
CID 135482195
ethyl 2-(2-methylphenyl)-1,3-thiazole-5-carboxylate
CID 91757223

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate (CID 54007539) is ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is KPYJVNZJGPPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-2-18-12(15)10-7-13-11(19-10)8-4-3-5-9(6-8)14(16)17/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 278.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 54007539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).