[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C25H27FN2O5S — CID 51919308

IUPAC[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)cs2)cc1OC
InChIInChI=1S/C25H27FN2O5S/c1-5-32-20-11-10-16(12-21(20)31-4)24-27-17(14-34-24)13-33-25(30)22(15(2)3)28-23(29)18-8-6-7-9-19(18)26/h6-12,14-15,22H,5,13H2,1-4H3,(H,28,29)/t22-/m0/s1
InChIKeyHZIAGEWCSWOKIG-QFIPXVFZSA-N
MW486.57 g/mol
LogP4.85
Rot. Bonds10

About [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 51919308) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID51919308
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)cs2)cc1OC
InChIInChI=1S/C25H27FN2O5S/c1-5-32-20-11-10-16(12-21(20)31-4)24-27-17(14-34-24)13-33-25(30)22(15(2)3)28-23(29)18-8-6-7-9-19(18)26/h6-12,14-15,22H,5,13H2,1-4H3,(H,28,29)/t22-/m0/s1
InChIKeyHZIAGEWCSWOKIG-QFIPXVFZSA-N
XLogP4.85
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 2105839
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326417
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42910219
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176
N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate
CID 55460140
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 30043651
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16567274
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 30046828
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 30043518

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 51919308) is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is CCOc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)cs2)cc1OC.
What is the InChIKey of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HZIAGEWCSWOKIG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-5-32-20-11-10-16(12-21(20)31-4)24-27-17(14-34-24)13-33-25(30)22(15(2)3)28-23(29)18-8-6-7-9-19(18)26/h6-12,14-15,22H,5,13H2,1-4H3,(H,28,29)/t22-/m0/s1.
What are the key properties of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 486.57 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 51919308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).