(2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

C26H21FN2O5S — CID 71905289

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H21FN2O5S/c1-32-23-13-18(7-12-22(23)33-15-24(30)28-20-10-8-19(27)9-11-20)26(31)34-14-21-16-35-25(29-21)17-5-3-2-4-6-17/h2-13,16H,14-15H2,1H3,(H,28,30)
InChIKeyHSFLWKKMDDJOPX-UHFFFAOYSA-N
MW492.53 g/mol
LogP5.33
Rot. Bonds9

About (2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 71905289) has the molecular formula C26H21FN2O5S and a molecular weight of 492.53 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID71905289
Molecular FormulaC26H21FN2O5S
Molecular Weight492.53 g/mol
Exact Mass492.12
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H21FN2O5S/c1-32-23-13-18(7-12-22(23)33-15-24(30)28-20-10-8-19(27)9-11-20)26(31)34-14-21-16-35-25(29-21)17-5-3-2-4-6-17/h2-13,16H,14-15H2,1H3,(H,28,30)
InChIKeyHSFLWKKMDDJOPX-UHFFFAOYSA-N
XLogP5.33
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(3,4-dimethoxyphenyl)propanoate
CID 4791518
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-2-thiazolyl]benzamide
CID 2471579
N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 4968659
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 24817952
N-(2-aminophenyl)-7-[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenoxy]heptanamide
CID 168280337
2-(4-acetyl-2-methoxyphenoxy)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 4800554
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6217887
[2-[2-(2,5-Dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 16251697
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 25161981
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-propanoylphenoxy)acetate
CID 41962431
2-[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 70696449
2-(3,4-dimethoxyphenyl)-N-(2-(2-(2-fluorophenyl)thiazol-4-yl)phenyl)acetamide
CID 73168699

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 71905289) is (2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1cc(C(=O)OCc2csc(-c3ccccc3)n2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is HSFLWKKMDDJOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5S/c1-32-23-13-18(7-12-22(23)33-15-24(30)28-20-10-8-19(27)9-11-20)26(31)34-14-21-16-35-25(29-21)17-5-3-2-4-6-17/h2-13,16H,14-15H2,1H3,(H,28,30).
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 492.53 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 71905289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).