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

C25H24N2O5S — CID 16519958

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3)n2)oc2ccccc12
InChIInChI=1S/C25H24N2O5S/c1-4-30-14-21-20-10-5-6-11-22(20)32-23(21)24(29)31-13-18-15-33-25(26-18)27(17(3)28)19-9-7-8-16(2)12-19/h5-12,15H,4,13-14H2,1-3H3
InChIKeyBBMMFWKHRJTWAG-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.78
Rot. Bonds8

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

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 16519958) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID16519958
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3)n2)oc2ccccc12
InChIInChI=1S/C25H24N2O5S/c1-4-30-14-21-20-10-5-6-11-22(20)32-23(21)24(29)31-13-18-15-33-25(26-18)27(17(3)28)19-9-7-8-16(2)12-19/h5-12,15H,4,13-14H2,1-3H3
InChIKeyBBMMFWKHRJTWAG-UHFFFAOYSA-N
XLogP5.78
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528480
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
CID 16522241
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-propan-2-yloxybenzoate
CID 16502918
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
CID 7951391
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
N-[4-[(2-bromophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 16610927
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
CID 7704963
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(3-methylphenyl)methoxy]benzoate
CID 16514853

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 16519958) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3)n2)oc2ccccc12.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is BBMMFWKHRJTWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-4-30-14-21-20-10-5-6-11-22(20)32-23(21)24(29)31-13-18-15-33-25(26-18)27(17(3)28)19-9-7-8-16(2)12-19/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16519958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).