[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate

C20H18FN3O3S — CID 9477507

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(F)cc3N)cs2)cc1
InChIInChI=1S/C20H18FN3O3S/c1-12-2-5-14(6-3-12)23-18(25)9-19-24-15(11-28-19)10-27-20(26)16-7-4-13(21)8-17(16)22/h2-8,11H,9-10,22H2,1H3,(H,23,25)
InChIKeyZFDMIQHENMSFCQ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.71
Rot. Bonds6

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate (PubChem CID 9477507) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
PubChem CID9477507
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(F)cc3N)cs2)cc1
InChIInChI=1S/C20H18FN3O3S/c1-12-2-5-14(6-3-12)23-18(25)9-19-24-15(11-28-19)10-27-20(26)16-7-4-13(21)8-17(16)22/h2-8,11H,9-10,22H2,1H3,(H,23,25)
InChIKeyZFDMIQHENMSFCQ-UHFFFAOYSA-N
XLogP3.71
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate (CID 9477507) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(F)cc3N)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate?
The InChIKey is ZFDMIQHENMSFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-12-2-5-14(6-3-12)23-18(25)9-19-24-15(11-28-19)10-27-20(26)16-7-4-13(21)8-17(16)22/h2-8,11H,9-10,22H2,1H3,(H,23,25).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate has a molecular weight of 399.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate is sourced from PubChem (CID 9477507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).