[4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate

C18H18FNO4S — CID 21179689

IUPAC[4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
SMILESCc1ccc(NC2CS(=O)(=O)CC2OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H18FNO4S/c1-12-6-8-13(9-7-12)20-16-10-25(22,23)11-17(16)24-18(21)14-4-2-3-5-15(14)19/h2-9,16-17,20H,10-11H2,1H3
InChIKeyFBWYKVFWLJHKBR-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.57
Rot. Bonds4

About [4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate

[4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate (PubChem CID 21179689) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is [4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
PubChem CID21179689
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name[4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
SMILESCc1ccc(NC2CS(=O)(=O)CC2OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H18FNO4S/c1-12-6-8-13(9-7-12)20-16-10-25(22,23)11-17(16)24-18(21)14-4-2-3-5-15(14)19/h2-9,16-17,20H,10-11H2,1H3
InChIKeyFBWYKVFWLJHKBR-UHFFFAOYSA-N
XLogP2.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
The IUPAC name of [4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate (CID 21179689) is [4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate.
What is the SMILES notation for [4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
The canonical SMILES for [4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate is Cc1ccc(NC2CS(=O)(=O)CC2OC(=O)c2ccccc2F)cc1.
What is the InChIKey of [4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
The InChIKey is FBWYKVFWLJHKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-12-6-8-13(9-7-12)20-16-10-25(22,23)11-17(16)24-18(21)14-4-2-3-5-15(14)19/h2-9,16-17,20H,10-11H2,1H3.
What are the key properties of [4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
[4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate has a molecular weight of 363.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate is sourced from PubChem (CID 21179689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).