[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C24H25N3O5S — CID 27732191

IUPAC[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)NC(c2ccc(OC)cc2)c2ccc(OC)cc2)cs1
InChIInChI=1S/C24H25N3O5S/c1-4-13-25-24-26-20(15-33-24)23(29)32-14-21(28)27-22(16-5-9-18(30-2)10-6-16)17-7-11-19(31-3)12-8-17/h4-12,15,22H,1,13-14H2,2-3H3,(H,25,26)(H,27,28)
InChIKeyQOFNCXGYGDKZII-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.82
Rot. Bonds11

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

[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 27732191) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID27732191
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)NC(c2ccc(OC)cc2)c2ccc(OC)cc2)cs1
InChIInChI=1S/C24H25N3O5S/c1-4-13-25-24-26-20(15-33-24)23(29)32-14-21(28)27-22(16-5-9-18(30-2)10-6-16)17-7-11-19(31-3)12-8-17/h4-12,15,22H,1,13-14H2,2-3H3,(H,25,26)(H,27,28)
InChIKeyQOFNCXGYGDKZII-UHFFFAOYSA-N
XLogP3.82
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642372
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7887090
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2686821
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2687075
[2-(4-bromoanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2684804
[2-(2-methylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2624925
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519498
2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377670
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519426
[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469022
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2685691

Frequently Asked Questions

What is the IUPAC name of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 27732191) is [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)NC(c2ccc(OC)cc2)c2ccc(OC)cc2)cs1.
What is the InChIKey of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is QOFNCXGYGDKZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-4-13-25-24-26-20(15-33-24)23(29)32-14-21(28)27-22(16-5-9-18(30-2)10-6-16)17-7-11-19(31-3)12-8-17/h4-12,15,22H,1,13-14H2,2-3H3,(H,25,26)(H,27,28).
What are the key properties of [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27732191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).