[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C18H15Cl2N3O3S — CID 2083626

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1Cl
InChIInChI=1S/C18H15Cl2N3O3S/c1-10-11(19)8-21-18(17(10)20)23-14(24)9-26-16(25)7-6-15-22-12-4-2-3-5-13(12)27-15/h2-5,8H,6-7,9H2,1H3,(H,21,23,24)
InChIKeyFVLQBRCDVKIBAQ-UHFFFAOYSA-N
MW424.31 g/mol
LogP4.42
Rot. Bonds6

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2083626) has the molecular formula C18H15Cl2N3O3S and a molecular weight of 424.31 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2083626
Molecular FormulaC18H15Cl2N3O3S
Molecular Weight424.31 g/mol
Exact Mass423.02
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1Cl
InChIInChI=1S/C18H15Cl2N3O3S/c1-10-11(19)8-21-18(17(10)20)23-14(24)9-26-16(25)7-6-15-22-12-4-2-3-5-13(12)27-15/h2-5,8H,6-7,9H2,1H3,(H,21,23,24)
InChIKeyFVLQBRCDVKIBAQ-UHFFFAOYSA-N
XLogP4.42
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 2083626) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is Cc1c(Cl)cnc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is FVLQBRCDVKIBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3S/c1-10-11(19)8-21-18(17(10)20)23-14(24)9-26-16(25)7-6-15-22-12-4-2-3-5-13(12)27-15/h2-5,8H,6-7,9H2,1H3,(H,21,23,24).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 424.31 g/mol, XLogP of 4.42, 6 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] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2083626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).