[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

C20H17Cl2N3O3S2 — CID 16513081

About [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 16513081) has the molecular formula C20H17Cl2N3O3S2 and a molecular weight of 482.41 g/mol. Its IUPAC name is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
• PubChem CID: 16513081
• Molecular Formula: C20H17Cl2N3O3S2
• Molecular Weight: 482.41 g/mol
• Exact Mass: 481.01
• IUPAC Name: [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
• SMILES: Cc1csc(SCc2ccccc2C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)n1
• InChI: InChI=1S/C20H17Cl2N3O3S2/c1-11-9-29-20(23-11)30-10-13-5-3-4-6-14(13)19(27)28-8-17(26)25-18-16(22)7-15(21)12(2)24-18/h3-7,9H,8,10H2,1-2H3,(H,24,25,26)
• InChIKey: PNJCASKYUAGNNP-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?

The IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (CID 16513081) is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

What is the SMILES notation for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?

The canonical SMILES for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is Cc1csc(SCc2ccccc2C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)n1.

What is the InChIKey of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?

The InChIKey is PNJCASKYUAGNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S2/c1-11-9-29-20(23-11)30-10-13-5-3-4-6-14(13)19(27)28-8-17(26)25-18-16(22)7-15(21)12(2)24-18/h3-7,9H,8,10H2,1-2H3,(H,24,25,26).

What are the key properties of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 482.41 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 16513081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).