2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C18H12ClN3OS — CID 118710865

IUPAC2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)nc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C18H12ClN3OS/c19-14-8-6-12(7-9-14)10-16-21-22-15(11-23)17(20-18(22)24-16)13-4-2-1-3-5-13/h1-9,11H,10H2
InChIKeyJTVXJQSLMUUBDO-UHFFFAOYSA-N
MW353.83 g/mol
LogP4.51
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 118710865) has the molecular formula C18H12ClN3OS and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID118710865
Molecular FormulaC18H12ClN3OS
Molecular Weight353.83 g/mol
Exact Mass353.04
IUPAC Name2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)nc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C18H12ClN3OS/c19-14-8-6-12(7-9-14)10-16-21-22-15(11-23)17(20-18(22)24-16)13-4-2-1-3-5-13/h1-9,11H,10H2
InChIKeyJTVXJQSLMUUBDO-UHFFFAOYSA-N
XLogP4.51
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 39198146
CID 39198146
CID 39198217
CID 39198217
CID 118710860
CID 118710860
CID 118710861
CID 118710861
CID 118714321
CID 118714321
CID 155552838
CID 155552838
CID 12783527
CID 12783527
CID 39198145
CID 39198145
CID 45028061
CID 45028061
CID 53305115
CID 53305115
CID 54770244
CID 54770244
CID 118710863
CID 118710863

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 118710865) is 2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is O=Cc1c(-c2ccccc2)nc2sc(Cc3ccc(Cl)cc3)nn12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is JTVXJQSLMUUBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS/c19-14-8-6-12(7-9-14)10-16-21-22-15(11-23)17(20-18(22)24-16)13-4-2-1-3-5-13/h1-9,11H,10H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 353.83 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 118710865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).