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

C18H13FN2O4S2 — CID 7678804

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13FN2O4S2/c1-26-16-7-4-12(8-15(16)21(23)24)18(22)25-9-14-10-27-17(20-14)11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3
InChIKeyGAMLTWNJKHTIBN-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.94
Rot. Bonds6

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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678804) has the molecular formula C18H13FN2O4S2 and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678804
Molecular FormulaC18H13FN2O4S2
Molecular Weight404.44 g/mol
Exact Mass404.03
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13FN2O4S2/c1-26-16-7-4-12(8-15(16)21(23)24)18(22)25-9-14-10-27-17(20-14)11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3
InChIKeyGAMLTWNJKHTIBN-UHFFFAOYSA-N
XLogP4.94
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate (CID 7678804) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCc2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is GAMLTWNJKHTIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4S2/c1-26-16-7-4-12(8-15(16)21(23)24)18(22)25-9-14-10-27-17(20-14)11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 404.44 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).