[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone

C18H17Cl2N3OS — CID 18207681

IUPAC[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCCC1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccc(C)nc1
InChIInChI=1S/C18H17Cl2N3OS/c1-3-14-10-25-18(22-13-6-7-15(19)16(20)8-13)23(14)17(24)12-5-4-11(2)21-9-12/h4-9,14H,3,10H2,1-2H3/b22-18-
InChIKeyXYWPVBLMWXODOT-PYCFMQQDSA-N
MW394.33 g/mol
LogP5.35
Rot. Bonds3

About [2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone

[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 18207681) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID18207681
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCCC1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccc(C)nc1
InChIInChI=1S/C18H17Cl2N3OS/c1-3-14-10-25-18(22-13-6-7-15(19)16(20)8-13)23(14)17(24)12-5-4-11(2)21-9-12/h4-9,14H,3,10H2,1-2H3/b22-18-
InChIKeyXYWPVBLMWXODOT-PYCFMQQDSA-N
XLogP5.35
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone (CID 18207681) is [2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone is CCC1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)c1ccc(C)nc1.
What is the InChIKey of [2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is XYWPVBLMWXODOT-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c1-3-14-10-25-18(22-13-6-7-15(19)16(20)8-13)23(14)17(24)12-5-4-11(2)21-9-12/h4-9,14H,3,10H2,1-2H3/b22-18-.
What are the key properties of [2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone?
[2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 394.33 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)imino-4-ethyl-1,3-thiazolidin-3-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 18207681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).