[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate

C20H18N2O5S — CID 7500956

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(O)cc2O)cs1
InChIInChI=1S/C20H18N2O5S/c1-12-4-2-3-5-16(12)22-18(25)9-19-21-13(11-28-19)10-27-20(26)15-7-6-14(23)8-17(15)24/h2-8,11,23-24H,9-10H2,1H3,(H,22,25)
InChIKeyYVUJYGNQBIYWCB-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.40
Rot. Bonds6

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate (PubChem CID 7500956) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
PubChem CID7500956
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(O)cc2O)cs1
InChIInChI=1S/C20H18N2O5S/c1-12-4-2-3-5-16(12)22-18(25)9-19-21-13(11-28-19)10-27-20(26)15-7-6-14(23)8-17(15)24/h2-8,11,23-24H,9-10H2,1H3,(H,22,25)
InChIKeyYVUJYGNQBIYWCB-UHFFFAOYSA-N
XLogP3.40
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 4780773
2-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 17405571
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 2649257
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46561251
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate
CID 55441592
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 41029966
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 55313296
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
CID 25163377
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(3-fluorophenyl)acetate
CID 55324992
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46560838

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate (CID 7500956) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(O)cc2O)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate?
The InChIKey is YVUJYGNQBIYWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-12-4-2-3-5-16(12)22-18(25)9-19-21-13(11-28-19)10-27-20(26)15-7-6-14(23)8-17(15)24/h2-8,11,23-24H,9-10H2,1H3,(H,22,25).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate has a molecular weight of 398.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate is sourced from PubChem (CID 7500956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).