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

C16H16ClN3O3S — CID 9112789

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cs1
InChIInChI=1S/C16H16ClN3O3S/c1-2-6-18-16-20-13(10-24-16)15(22)23-9-14(21)19-8-11-4-3-5-12(17)7-11/h2-5,7,10H,1,6,8-9H2,(H,18,20)(H,19,21)
InChIKeyLXFMZLHKFQXWGL-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.87
Rot. Bonds8

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

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 9112789) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID9112789
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cs1
InChIInChI=1S/C16H16ClN3O3S/c1-2-6-18-16-20-13(10-24-16)15(22)23-9-14(21)19-8-11-4-3-5-12(17)7-11/h2-5,7,10H,1,6,8-9H2,(H,18,20)(H,19,21)
InChIKeyLXFMZLHKFQXWGL-UHFFFAOYSA-N
XLogP2.87
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.87
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-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 4829131
Ethyl 4-(benzylamino)-3,5-thiazolecarboxylate
CID 15053550
[2-[2-Chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16298471
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642373
[2-(N-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957319
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16251020
[1-(2-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519363
Ethyl 2-(3-(4-fluorobenzyl)ureido)thiazole-4-carboxylate
CID 45503549
2-[(3-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 46113566
Ethyl 2-[2-aminoethyl(benzyl)amino]-1,3-thiazole-4-carboxylate
CID 177658356
1-[(3-Chloro-4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
CID 25050699
Ethyl 2-[(3-chloro-4-fluorobenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 59663864

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 9112789) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cs1.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is LXFMZLHKFQXWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-2-6-18-16-20-13(10-24-16)15(22)23-9-14(21)19-8-11-4-3-5-12(17)7-11/h2-5,7,10H,1,6,8-9H2,(H,18,20)(H,19,21).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 365.84 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9112789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).