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

C20H23Cl2N3O3S — CID 16519381

IUPAC[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)NCC(CCC)c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C20H23Cl2N3O3S/c1-3-5-13(15-7-6-14(21)9-16(15)22)10-24-18(26)11-28-19(27)17-12-29-20(25-17)23-8-4-2/h4,6-7,9,12-13H,2-3,5,8,10-11H2,1H3,(H,23,25)(H,24,26)
InChIKeyYZTLNEWZAADQMI-UHFFFAOYSA-N
MW456.40 g/mol
LogP4.90
Rot. Bonds11

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

[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16519381) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID16519381
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)NCC(CCC)c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C20H23Cl2N3O3S/c1-3-5-13(15-7-6-14(21)9-16(15)22)10-24-18(26)11-28-19(27)17-12-29-20(25-17)23-8-4-2/h4,6-7,9,12-13H,2-3,5,8,10-11H2,1H3,(H,23,25)(H,24,26)
InChIKeyYZTLNEWZAADQMI-UHFFFAOYSA-N
XLogP4.90
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519426
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2687075
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16617601
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 27732191
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3983189
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2686821
[2-(4-bromoanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2684804
ethyl 2-[1-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 78943001
2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377670
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46544595

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 16519381) is [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)NCC(CCC)c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is YZTLNEWZAADQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-3-5-13(15-7-6-14(21)9-16(15)22)10-24-18(26)11-28-19(27)17-12-29-20(25-17)23-8-4-2/h4,6-7,9,12-13H,2-3,5,8,10-11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 456.40 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16519381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).