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

C19H13FN2O5S2 — CID 16959176

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C19H13FN2O5S2/c1-11-10-28-19(21-11)29-17-7-6-14(22(25)26)8-15(17)18(24)27-9-16(23)12-2-4-13(20)5-3-12/h2-8,10H,9H2,1H3
InChIKeyYGUULYGKSDCGAM-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.69
Rot. Bonds7

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

[2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 16959176) has the molecular formula C19H13FN2O5S2 and a molecular weight of 432.45 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID16959176
Molecular FormulaC19H13FN2O5S2
Molecular Weight432.45 g/mol
Exact Mass432.02
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C19H13FN2O5S2/c1-11-10-28-19(21-11)29-17-7-6-14(22(25)26)8-15(17)18(24)27-9-16(23)12-2-4-13(20)5-3-12/h2-8,10H,9H2,1H3
InChIKeyYGUULYGKSDCGAM-UHFFFAOYSA-N
XLogP4.69
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 16959176) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is YGUULYGKSDCGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O5S2/c1-11-10-28-19(21-11)29-17-7-6-14(22(25)26)8-15(17)18(24)27-9-16(23)12-2-4-13(20)5-3-12/h2-8,10H,9H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 432.45 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 16959176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).