[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

C23H17Cl2N3O3S2 — CID 16513148

About [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 16513148) has the molecular formula C23H17Cl2N3O3S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

• Compound Name: [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
• PubChem CID: 16513148
• Molecular Formula: C23H17Cl2N3O3S2
• Molecular Weight: 518.45 g/mol
• Exact Mass: 517.01
• IUPAC Name: [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
• SMILES: Cc1nc(NC(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c(Cl)cc1Cl
• InChI: InChI=1S/C23H17Cl2N3O3S2/c1-13-16(24)10-17(25)21(26-13)28-20(29)11-31-22(30)15-8-6-14(7-9-15)12-32-23-27-18-4-2-3-5-19(18)33-23/h2-10H,11-12H2,1H3,(H,26,28,29)
• InChIKey: FGXLWKBMVLWKQO-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	6.39
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] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?

The IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (CID 16513148) is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

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

The canonical SMILES for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is Cc1nc(NC(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c(Cl)cc1Cl.

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

The InChIKey is FGXLWKBMVLWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S2/c1-13-16(24)10-17(25)21(26-13)28-20(29)11-31-22(30)15-8-6-14(7-9-15)12-32-23-27-18-4-2-3-5-19(18)33-23/h2-10H,11-12H2,1H3,(H,26,28,29).

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

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 518.45 g/mol, XLogP of 6.39, 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] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 16513148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).