[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C16H11Cl2N3O3S — CID 2481957

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3ncsc3c2)c1Cl
InChIInChI=1S/C16H11Cl2N3O3S/c1-8-10(17)5-19-15(14(8)18)21-13(22)6-24-16(23)9-2-3-11-12(4-9)25-7-20-11/h2-5,7H,6H2,1H3,(H,19,21,22)
InChIKeyOYOPYZXBHFJXPZ-UHFFFAOYSA-N
MW396.26 g/mol
LogP4.10
Rot. Bonds4

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2481957) has the molecular formula C16H11Cl2N3O3S and a molecular weight of 396.26 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2481957
Molecular FormulaC16H11Cl2N3O3S
Molecular Weight396.26 g/mol
Exact Mass394.99
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3ncsc3c2)c1Cl
InChIInChI=1S/C16H11Cl2N3O3S/c1-8-10(17)5-19-15(14(8)18)21-13(22)6-24-16(23)9-2-3-11-12(4-9)25-7-20-11/h2-5,7H,6H2,1H3,(H,19,21,22)
InChIKeyOYOPYZXBHFJXPZ-UHFFFAOYSA-N
XLogP4.10
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 2481957) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3ncsc3c2)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is OYOPYZXBHFJXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3S/c1-8-10(17)5-19-15(14(8)18)21-13(22)6-24-16(23)9-2-3-11-12(4-9)25-7-20-11/h2-5,7H,6H2,1H3,(H,19,21,22).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 396.26 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2481957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).