[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C16H17N3O3S2 — CID 2685678

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)Nc2cccc(SC)c2)cs1
InChIInChI=1S/C16H17N3O3S2/c1-3-7-17-16-19-13(10-24-16)15(21)22-9-14(20)18-11-5-4-6-12(8-11)23-2/h3-6,8,10H,1,7,9H2,2H3,(H,17,19)(H,18,20)
InChIKeyOWJJRRZVVJRDAS-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.26
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 2685678) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID2685678
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)Nc2cccc(SC)c2)cs1
InChIInChI=1S/C16H17N3O3S2/c1-3-7-17-16-19-13(10-24-16)15(21)22-9-14(20)18-11-5-4-6-12(8-11)23-2/h3-6,8,10H,1,7,9H2,2H3,(H,17,19)(H,18,20)
InChIKeyOWJJRRZVVJRDAS-UHFFFAOYSA-N
XLogP3.26
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 2685678) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)Nc2cccc(SC)c2)cs1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is OWJJRRZVVJRDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-3-7-17-16-19-13(10-24-16)15(21)22-9-14(20)18-11-5-4-6-12(8-11)23-2/h3-6,8,10H,1,7,9H2,2H3,(H,17,19)(H,18,20).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2685678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).