[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate

C24H24N2O5S — CID 33256257

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C24H24N2O5S/c1-4-11-30-20-10-7-17(12-21(20)29-3)24(28)31-14-19-15-32-23(26-19)13-22(27)25-18-8-5-16(2)6-9-18/h4-10,12,15H,1,11,13-14H2,2-3H3,(H,25,27)
InChIKeyKFLDZVPNAKEWDT-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.56
Rot. Bonds10

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate (PubChem CID 33256257) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate
PubChem CID33256257
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C24H24N2O5S/c1-4-11-30-20-10-7-17(12-21(20)29-3)24(28)31-14-19-15-32-23(26-19)13-22(27)25-18-8-5-16(2)6-9-18/h4-10,12,15H,1,11,13-14H2,2-3H3,(H,25,27)
InChIKeyKFLDZVPNAKEWDT-UHFFFAOYSA-N
XLogP4.56
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 42984799
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484177
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4787016
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509354
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 43320057
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 18100184
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-pent-2-enoate
CID 18281840

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate (CID 33256257) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate?
The InChIKey is KFLDZVPNAKEWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-4-11-30-20-10-7-17(12-21(20)29-3)24(28)31-14-19-15-32-23(26-19)13-22(27)25-18-8-5-16(2)6-9-18/h4-10,12,15H,1,11,13-14H2,2-3H3,(H,25,27).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate has a molecular weight of 452.53 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-prop-2-enoxybenzoate is sourced from PubChem (CID 33256257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).