6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C12H7Cl2N3OS — CID 12783537

IUPAC6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCc1nn2c(C=O)c(-c3ccc(Cl)c(Cl)c3)nc2s1
InChIInChI=1S/C12H7Cl2N3OS/c1-6-16-17-10(5-18)11(15-12(17)19-6)7-2-3-8(13)9(14)4-7/h2-5H,1H3
InChIKeyPVCFZRQJQWGLSL-UHFFFAOYSA-N
MW312.18 g/mol
LogP3.89
Rot. Bonds2

About 6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 12783537) has the molecular formula C12H7Cl2N3OS and a molecular weight of 312.18 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID12783537
Molecular FormulaC12H7Cl2N3OS
Molecular Weight312.18 g/mol
Exact Mass310.97
IUPAC Name6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCc1nn2c(C=O)c(-c3ccc(Cl)c(Cl)c3)nc2s1
InChIInChI=1S/C12H7Cl2N3OS/c1-6-16-17-10(5-18)11(15-12(17)19-6)7-2-3-8(13)9(14)4-7/h2-5H,1H3
InChIKeyPVCFZRQJQWGLSL-UHFFFAOYSA-N
XLogP3.89
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.89
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 6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 12783537) is 6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is Cc1nn2c(C=O)c(-c3ccc(Cl)c(Cl)c3)nc2s1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is PVCFZRQJQWGLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3OS/c1-6-16-17-10(5-18)11(15-12(17)19-6)7-2-3-8(13)9(14)4-7/h2-5H,1H3.
What are the key properties of 6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 312.18 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 12783537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).