[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate

C19H14FN3O5S — CID 25470926

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccccc2[N+](=O)[O-])cs1)c1ccccc1F
InChIInChI=1S/C19H14FN3O5S/c1-12(24)22(17-9-5-3-7-15(17)20)19-21-13(11-29-19)10-28-18(25)14-6-2-4-8-16(14)23(26)27/h2-9,11H,10H2,1H3
InChIKeyLNDZGZNBWFMNTL-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.23
Rot. Bonds6

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate (PubChem CID 25470926) has the molecular formula C19H14FN3O5S and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
PubChem CID25470926
Molecular FormulaC19H14FN3O5S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
SMILESCC(=O)N(c1nc(COC(=O)c2ccccc2[N+](=O)[O-])cs1)c1ccccc1F
InChIInChI=1S/C19H14FN3O5S/c1-12(24)22(17-9-5-3-7-15(17)20)19-21-13(11-29-19)10-28-18(25)14-6-2-4-8-16(14)23(26)27/h2-9,11H,10H2,1H3
InChIKeyLNDZGZNBWFMNTL-UHFFFAOYSA-N
XLogP4.23
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
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

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 46789919
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate
CID 42985028
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 38930712
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 7956387
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate
CID 55442289
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 33353092
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703996
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-amino-3-methylbenzoate
CID 55562461
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
N-[4-[(2-acetyl-4-fluorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 112819000
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523844

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate (CID 25470926) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate is CC(=O)N(c1nc(COC(=O)c2ccccc2[N+](=O)[O-])cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate?
The InChIKey is LNDZGZNBWFMNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O5S/c1-12(24)22(17-9-5-3-7-15(17)20)19-21-13(11-29-19)10-28-18(25)14-6-2-4-8-16(14)23(26)27/h2-9,11H,10H2,1H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate has a molecular weight of 415.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate is sourced from PubChem (CID 25470926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).