ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C25H24F2N2O7S — CID 4194510

IUPACethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(OC(F)F)c(OC)c2)nc1C
InChIInChI=1S/C25H24F2N2O7S/c1-4-34-23(32)21-15(2)28-25(37-21)29(13-16-8-6-5-7-9-16)20(30)14-35-22(31)17-10-11-18(36-24(26)27)19(12-17)33-3/h5-12,24H,4,13-14H2,1-3H3
InChIKeyBVBSREZSQPRAFF-UHFFFAOYSA-N
MW534.54 g/mol
LogP4.63
Rot. Bonds11

About ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4194510) has the molecular formula C25H24F2N2O7S and a molecular weight of 534.54 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4194510
Molecular FormulaC25H24F2N2O7S
Molecular Weight534.54 g/mol
Exact Mass534.13
IUPAC Nameethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(OC(F)F)c(OC)c2)nc1C
InChIInChI=1S/C25H24F2N2O7S/c1-4-34-23(32)21-15(2)28-25(37-21)29(13-16-8-6-5-7-9-16)20(30)14-35-22(31)17-10-11-18(36-24(26)27)19(12-17)33-3/h5-12,24H,4,13-14H2,1-3H3
InChIKeyBVBSREZSQPRAFF-UHFFFAOYSA-N
XLogP4.63
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 2-[benzyl-[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2387818
Ethyl 2-{5-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-2-o xo(3-pyrrolinyl)}-4-methyl-1,3-thiazole-5-carboxylate
CID 2918433
methyl 2-{(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(5-methylfuran-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl}-4-methyl-1,3-thiazole-5-carboxylate
CID 2919028
ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3673765
3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 4967486
Ethyl 2-[benzyl-[3-(3,4,5-trimethoxyphenyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41882974
Ethyl 2-[2-[ethyl-(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 162646925
ethyl 2-{(3E)-2-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl}-4-methyl-1,3-thiazole-5-carboxylate
CID 5806779
Ethyl 2-[cyclopropyl(4-methoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 17026435
Methyl 2-[5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-methoxyphenoxy]acetate
CID 55772627
N-(4-(5-(2-(4-fluorobenzyloxy)acetamido)-pentyl)thiazol-2-yl)-3,4-dimethoxybenzamide
CID 86609291
N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid
CID 143722606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 4194510) is ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(OC(F)F)c(OC)c2)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BVBSREZSQPRAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O7S/c1-4-34-23(32)21-15(2)28-25(37-21)29(13-16-8-6-5-7-9-16)20(30)14-35-22(31)17-10-11-18(36-24(26)27)19(12-17)33-3/h5-12,24H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 534.54 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-[4-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4194510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).