[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate

C19H16ClN3O3S — CID 8815602

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(-c2nc(CC(=O)OCC(=O)Nc3cccnc3Cl)cs2)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-12-4-6-13(7-5-12)19-22-14(11-27-19)9-17(25)26-10-16(24)23-15-3-2-8-21-18(15)20/h2-8,11H,9-10H2,1H3,(H,23,24)
InChIKeyUBOGJRJJGPHKKV-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.89
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 8815602) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID8815602
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(-c2nc(CC(=O)OCC(=O)Nc3cccnc3Cl)cs2)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-12-4-6-13(7-5-12)19-22-14(11-27-19)9-17(25)26-10-16(24)23-15-3-2-8-21-18(15)20/h2-8,11H,9-10H2,1H3,(H,23,24)
InChIKeyUBOGJRJJGPHKKV-UHFFFAOYSA-N
XLogP3.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 43026524
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2439640
N-(2-chloro-3-pyridinyl)-2-(4-methylphenoxy)acetamide
CID 823681
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815631
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596101
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 43029577
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918987
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8870071
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7834157
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 30802675
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594596
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 30253480

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate (CID 8815602) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate is Cc1ccc(-c2nc(CC(=O)OCC(=O)Nc3cccnc3Cl)cs2)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is UBOGJRJJGPHKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-12-4-6-13(7-5-12)19-22-14(11-27-19)9-17(25)26-10-16(24)23-15-3-2-8-21-18(15)20/h2-8,11H,9-10H2,1H3,(H,23,24).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 401.88 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8815602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).