2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde

C20H15ClIN3OS — CID 89011527

IUPAC2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde
SMILESCc1cccc(Cl)c1Nc1c(-c2ccccc2I)nc2scc(CC=O)n12
InChIInChI=1S/C20H15ClIN3OS/c1-12-5-4-7-15(21)17(12)23-19-18(14-6-2-3-8-16(14)22)24-20-25(19)13(9-10-26)11-27-20/h2-8,10-11,23H,9H2,1H3
InChIKeyPSMJMFGMNGLKMA-UHFFFAOYSA-N
MW507.78 g/mol
LogP6.11
Rot. Bonds5

About 2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde

2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde (PubChem CID 89011527) has the molecular formula C20H15ClIN3OS and a molecular weight of 507.78 g/mol. Its IUPAC name is 2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde
PubChem CID89011527
Molecular FormulaC20H15ClIN3OS
Molecular Weight507.78 g/mol
Exact Mass506.97
IUPAC Name2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde
SMILESCc1cccc(Cl)c1Nc1c(-c2ccccc2I)nc2scc(CC=O)n12
InChIInChI=1S/C20H15ClIN3OS/c1-12-5-4-7-15(21)17(12)23-19-18(14-6-2-3-8-16(14)22)24-20-25(19)13(9-10-26)11-27-20/h2-8,10-11,23H,9H2,1H3
InChIKeyPSMJMFGMNGLKMA-UHFFFAOYSA-N
XLogP6.11
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde?
The IUPAC name of 2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde (CID 89011527) is 2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde is Cc1cccc(Cl)c1Nc1c(-c2ccccc2I)nc2scc(CC=O)n12.
What is the InChIKey of 2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde?
The InChIKey is PSMJMFGMNGLKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClIN3OS/c1-12-5-4-7-15(21)17(12)23-19-18(14-6-2-3-8-16(14)22)24-20-25(19)13(9-10-26)11-27-20/h2-8,10-11,23H,9H2,1H3.
What are the key properties of 2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde?
2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde has a molecular weight of 507.78 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-6-methylanilino)-6-(2-iodophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetaldehyde is sourced from PubChem (CID 89011527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).