[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate

C20H17FN2O3S — CID 7789265

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C20H17FN2O3S/c1-13-4-3-5-18(10-13)23(14(2)24)20-22-17(12-27-20)11-26-19(25)15-6-8-16(21)9-7-15/h3-10,12H,11H2,1-2H3
InChIKeyVDFBKDMNRFWWHP-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.63
Rot. Bonds5

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

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate (PubChem CID 7789265) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
PubChem CID7789265
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
SMILESCC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C20H17FN2O3S/c1-13-4-3-5-18(10-13)23(14(2)24)20-22-17(12-27-20)11-26-19(25)15-6-8-16(21)9-7-15/h3-10,12H,11H2,1-2H3
InChIKeyVDFBKDMNRFWWHP-UHFFFAOYSA-N
XLogP4.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate (CID 7789265) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate is CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc(F)cc2)cs1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
The InChIKey is VDFBKDMNRFWWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-13-4-3-5-18(10-13)23(14(2)24)20-22-17(12-27-20)11-26-19(25)15-6-8-16(21)9-7-15/h3-10,12H,11H2,1-2H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate has a molecular weight of 384.43 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 7789265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).