[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate

C20H17ClFN3O4S — CID 16578296

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCc1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C20H17ClFN3O4S/c1-11(26)25(17-6-4-3-5-15(17)22)20-24-12(10-30-20)9-29-19(27)13-7-14(21)16(23)8-18(13)28-2/h3-8,10H,9,23H2,1-2H3
InChIKeyNUANVCZZYHIYOG-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.57
Rot. Bonds6

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 16578296) has the molecular formula C20H17ClFN3O4S and a molecular weight of 449.89 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID16578296
Molecular FormulaC20H17ClFN3O4S
Molecular Weight449.89 g/mol
Exact Mass449.06
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCc1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C20H17ClFN3O4S/c1-11(26)25(17-6-4-3-5-15(17)22)20-24-12(10-30-20)9-29-19(27)13-7-14(21)16(23)8-18(13)28-2/h3-8,10H,9,23H2,1-2H3
InChIKeyNUANVCZZYHIYOG-UHFFFAOYSA-N
XLogP4.57
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate (CID 16578296) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCc1csc(N(C(C)=O)c2ccccc2F)n1.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is NUANVCZZYHIYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4S/c1-11(26)25(17-6-4-3-5-15(17)22)20-24-12(10-30-20)9-29-19(27)13-7-14(21)16(23)8-18(13)28-2/h3-8,10H,9,23H2,1-2H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 449.89 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 16578296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).