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

C19H14ClN3OS — CID 118710863

IUPAC2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2C=O)cc1
InChIInChI=1S/C19H14ClN3OS/c1-12-2-6-14(7-3-12)18-16(11-24)23-19(21-18)25-17(22-23)10-13-4-8-15(20)9-5-13/h2-9,11H,10H2,1H3
InChIKeyUHGMVJYUJHHABR-UHFFFAOYSA-N
MW367.86 g/mol
LogP4.82
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 118710863) has the molecular formula C19H14ClN3OS and a molecular weight of 367.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID118710863
Molecular FormulaC19H14ClN3OS
Molecular Weight367.86 g/mol
Exact Mass367.05
IUPAC Name2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2C=O)cc1
InChIInChI=1S/C19H14ClN3OS/c1-12-2-6-14(7-3-12)18-16(11-24)23-19(21-18)25-17(22-23)10-13-4-8-15(20)9-5-13/h2-9,11H,10H2,1H3
InChIKeyUHGMVJYUJHHABR-UHFFFAOYSA-N
XLogP4.82
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 118710863) is 2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is Cc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2C=O)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is UHGMVJYUJHHABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS/c1-12-2-6-14(7-3-12)18-16(11-24)23-19(21-18)25-17(22-23)10-13-4-8-15(20)9-5-13/h2-9,11H,10H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-[(4-chlorophenyl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 367.86 g/mol, XLogP of 4.82, 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-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 118710863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).