[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C18H18N2O5S2 — CID 55442221

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)CC3C=CS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C18H18N2O5S2/c1-12-2-4-14(5-3-12)15-10-26-18(19-15)20-16(21)9-25-17(22)8-13-6-7-27(23,24)11-13/h2-7,10,13H,8-9,11H2,1H3,(H,19,20,21)
InChIKeyWXAQBKVLFWEWPW-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.55
Rot. Bonds6

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 55442221) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID55442221
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)CC3C=CS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C18H18N2O5S2/c1-12-2-4-14(5-3-12)15-10-26-18(19-15)20-16(21)9-25-17(22)8-13-6-7-27(23,24)11-13/h2-7,10,13H,8-9,11H2,1H3,(H,19,20,21)
InChIKeyWXAQBKVLFWEWPW-UHFFFAOYSA-N
XLogP2.55
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
CID 2629045
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065750
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848069
2-(cyclopropylmethylamino)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 119676910
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7042872
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2449815
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 17422003
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-cyclopentylacetate
CID 2340359
2-cyclohexyloxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 167863923
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7504627
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284492
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 23799741

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 55442221) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is Cc1ccc(-c2csc(NC(=O)COC(=O)CC3C=CS(=O)(=O)C3)n2)cc1.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is WXAQBKVLFWEWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-12-2-4-14(5-3-12)15-10-26-18(19-15)20-16(21)9-25-17(22)8-13-6-7-27(23,24)11-13/h2-7,10,13H,8-9,11H2,1H3,(H,19,20,21).
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 406.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 55442221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).