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

C18H13FN4O5S — CID 3683274

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13FN4O5S/c19-12-4-1-10(2-5-12)14-9-29-18(21-14)22-16(24)8-28-17(25)11-3-6-13(20)15(7-11)23(26)27/h1-7,9H,8,20H2,(H,21,22,24)
InChIKeySRJYUQVXHJSQJA-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.24
Rot. Bonds6

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

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 3683274) has the molecular formula C18H13FN4O5S and a molecular weight of 416.39 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID3683274
Molecular FormulaC18H13FN4O5S
Molecular Weight416.39 g/mol
Exact Mass416.06
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13FN4O5S/c19-12-4-1-10(2-5-12)14-9-29-18(21-14)22-16(24)8-28-17(25)11-3-6-13(20)15(7-11)23(26)27/h1-7,9H,8,20H2,(H,21,22,24)
InChIKeySRJYUQVXHJSQJA-UHFFFAOYSA-N
XLogP3.24
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 3683274) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is SRJYUQVXHJSQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O5S/c19-12-4-1-10(2-5-12)14-9-29-18(21-14)22-16(24)8-28-17(25)11-3-6-13(20)15(7-11)23(26)27/h1-7,9H,8,20H2,(H,21,22,24).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 416.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 3683274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).