methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate

C19H14FN3O6S — CID 55753653

IUPACmethyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C19H14FN3O6S/c1-28-18(25)12-4-7-15(23(26)27)16(8-12)29-9-17(24)22-19-21-14(10-30-19)11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22,24)
InChIKeyBLUBQQSCNXPXHJ-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.66
Rot. Bonds7

About methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate

methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate (PubChem CID 55753653) has the molecular formula C19H14FN3O6S and a molecular weight of 431.40 g/mol. Its IUPAC name is methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
PubChem CID55753653
Molecular FormulaC19H14FN3O6S
Molecular Weight431.40 g/mol
Exact Mass431.06
IUPAC Namemethyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C19H14FN3O6S/c1-28-18(25)12-4-7-15(23(26)27)16(8-12)29-9-17(24)22-19-21-14(10-30-19)11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22,24)
InChIKeyBLUBQQSCNXPXHJ-UHFFFAOYSA-N
XLogP3.66
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(5-fluoro-2-nitrophenoxy)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8873298
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 9492640
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 4848684
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide
CID 84560881
2-(2-methyl-3-nitrophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 60518149
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 35964926
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 39752417
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 23849526
methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753214
N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 8910755
2-(2-bromophenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178781
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4280625

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
The IUPAC name of methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate (CID 55753653) is methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1.
What is the InChIKey of methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
The InChIKey is BLUBQQSCNXPXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O6S/c1-28-18(25)12-4-7-15(23(26)27)16(8-12)29-9-17(24)22-19-21-14(10-30-19)11-2-5-13(20)6-3-11/h2-8,10H,9H2,1H3,(H,21,22,24).
What are the key properties of methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate?
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate has a molecular weight of 431.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate is sourced from PubChem (CID 55753653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).