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

C21H18FN3O5S — CID 52699326

IUPACethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nc(C)c(Cc3ccccc3F)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H18FN3O5S/c1-3-30-20(27)15-8-14(9-16(10-15)25(28)29)19(26)24-21-23-12(2)18(31-21)11-13-6-4-5-7-17(13)22/h4-10H,3,11H2,1-2H3,(H,23,24,26)
InChIKeyLJCRKOMQXJVXQX-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.52
Rot. Bonds7

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

ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 52699326) has the molecular formula C21H18FN3O5S and a molecular weight of 443.46 g/mol. Its IUPAC name is ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
PubChem CID52699326
Molecular FormulaC21H18FN3O5S
Molecular Weight443.46 g/mol
Exact Mass443.10
IUPAC Nameethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nc(C)c(Cc3ccccc3F)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H18FN3O5S/c1-3-30-20(27)15-8-14(9-16(10-15)25(28)29)19(26)24-21-23-12(2)18(31-21)11-13-6-4-5-7-17(13)22/h4-10H,3,11H2,1-2H3,(H,23,24,26)
InChIKeyLJCRKOMQXJVXQX-UHFFFAOYSA-N
XLogP4.52
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.52
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-[[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 60578603
ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 26264470
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
2-amino-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 120589562
N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 60531752
4-(2-amino-2-oxoethoxy)-3-chloro-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methoxybenzamide
CID 55895428
N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 71938657
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26363152
ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate
CID 24517769
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate (CID 52699326) is ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2nc(C)c(Cc3ccccc3F)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is LJCRKOMQXJVXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5S/c1-3-30-20(27)15-8-14(9-16(10-15)25(28)29)19(26)24-21-23-12(2)18(31-21)11-13-6-4-5-7-17(13)22/h4-10H,3,11H2,1-2H3,(H,23,24,26).
What are the key properties of ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 443.46 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 52699326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).