ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate

C21H19N3O7S — CID 31490797

IUPACethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O7S/c1-4-31-20(26)13-7-12(8-14(9-13)24(27)28)19(25)23-21-22-17(11-32-21)16-6-5-15(29-2)10-18(16)30-3/h5-11H,4H2,1-3H3,(H,22,23,25)
InChIKeyOPLARYZVQHGRNN-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.16
Rot. Bonds8

About ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 31490797) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
PubChem CID31490797
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Nameethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O7S/c1-4-31-20(26)13-7-12(8-14(9-13)24(27)28)19(25)23-21-22-17(11-32-21)16-6-5-15(29-2)10-18(16)30-3/h5-11H,4H2,1-3H3,(H,22,23,25)
InChIKeyOPLARYZVQHGRNN-UHFFFAOYSA-N
XLogP4.16
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 32864325
2-(2-chloro-4-nitrophenoxy)-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 30395020
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide
CID 18127573
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 30245473
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,4-dimethylbenzamide
CID 4111761
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-ethylbenzamide
CID 3255300
2-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 5076234
methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 42993225
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 16952159
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-phenoxybenzamide
CID 2334070

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate (CID 31490797) is ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is OPLARYZVQHGRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-4-31-20(26)13-7-12(8-14(9-13)24(27)28)19(25)23-21-22-17(11-32-21)16-6-5-15(29-2)10-18(16)30-3/h5-11H,4H2,1-3H3,(H,22,23,25).
What are the key properties of ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 457.46 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 31490797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).