ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate

C12H10N2O4S — CID 10423662

IUPACethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C12H10N2O4S/c1-2-18-12(15)11-13-10(7-19-11)8-4-3-5-9(6-8)14(16)17/h3-7H,2H2,1H3
InChIKeyORZHIBZDQVVYKZ-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.89
Rot. Bonds4

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

ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate (PubChem CID 10423662) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
PubChem CID10423662
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Nameethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C12H10N2O4S/c1-2-18-12(15)11-13-10(7-19-11)8-4-3-5-9(6-8)14(16)17/h3-7H,2H2,1H3
InChIKeyORZHIBZDQVVYKZ-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 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 4-pyridin-3-yl-1,3-thiazole-2-carboxylate;hydrobromide
CID 71756591
ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate
CID 61385361
ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate (CID 10423662) is ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate?
The InChIKey is ORZHIBZDQVVYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-2-18-12(15)11-13-10(7-19-11)8-4-3-5-9(6-8)14(16)17/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-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 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 10423662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).