[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate

C19H24N2O3S2 — CID 5025384

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
SMILESCc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NC(C)C(C)C)cc1
InChIInChI=1S/C19H24N2O3S2/c1-12(2)14(4)20-17(22)10-24-18(23)9-21-16(11-26-19(21)25)15-7-5-13(3)6-8-15/h5-8,11-12,14H,9-10H2,1-4H3,(H,20,22)
InChIKeyUAOXUKAWQMQGGI-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.96
Rot. Bonds7

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate (PubChem CID 5025384) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
PubChem CID5025384
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
SMILESCc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NC(C)C(C)C)cc1
InChIInChI=1S/C19H24N2O3S2/c1-12(2)14(4)20-17(22)10-24-18(23)9-21-16(11-26-19(21)25)15-7-5-13(3)6-8-15/h5-8,11-12,14H,9-10H2,1-4H3,(H,20,22)
InChIKeyUAOXUKAWQMQGGI-UHFFFAOYSA-N
XLogP3.96
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate
CID 3607181
N',N'-dimethyl-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetohydrazide
CID 9164002
2-methyl-N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]benzohydrazide
CID 9220959
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 30256076
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8813626
N'-[2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3951277
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-phenylacetate
CID 55319414
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 16560654
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175456
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971558
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630705
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2645554

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate (CID 5025384) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate is Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NC(C)C(C)C)cc1.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
The InChIKey is UAOXUKAWQMQGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-12(2)14(4)20-17(22)10-24-18(23)9-21-16(11-26-19(21)25)15-7-5-13(3)6-8-15/h5-8,11-12,14H,9-10H2,1-4H3,(H,20,22).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate has a molecular weight of 392.55 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 5025384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).