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

C16H15N3O5S — CID 32864325

IUPACethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nc(C3CC3)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5S/c1-2-24-15(21)11-5-10(6-12(7-11)19(22)23)14(20)18-16-17-13(8-25-16)9-3-4-9/h5-9H,2-4H2,1H3,(H,17,18,20)
InChIKeyHUAGKRJCQKAWDE-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.36
Rot. Bonds6

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

ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 32864325) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
PubChem CID32864325
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Nameethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nc(C3CC3)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5S/c1-2-24-15(21)11-5-10(6-12(7-11)19(22)23)14(20)18-16-17-13(8-25-16)9-3-4-9/h5-9H,2-4H2,1H3,(H,17,18,20)
InChIKeyHUAGKRJCQKAWDE-UHFFFAOYSA-N
XLogP3.36
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
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 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 31490797
ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 46528322
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 26264470
3,5-dibromo-N-(4-cyclopropyl-1,3-thiazol-2-yl)benzamide
CID 107980376
3-bromo-N-(4-cyclopropyl-1,3-thiazol-2-yl)-5-methylbenzamide
CID 104852540
N-(4-cyclopropyl-1,3-thiazol-2-yl)-3,5-dimethoxy-4-methylbenzamide
CID 32863513
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate (CID 32864325) is ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2nc(C3CC3)cs2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is HUAGKRJCQKAWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-2-24-15(21)11-5-10(6-12(7-11)19(22)23)14(20)18-16-17-13(8-25-16)9-3-4-9/h5-9H,2-4H2,1H3,(H,17,18,20).
What are the key properties of ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 361.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 32864325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).