1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde

C8H7N3OS — CID 89487203

IUPAC1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde
SMILESCn1cc(-c2nccs2)nc1C=O
InChIInChI=1S/C8H7N3OS/c1-11-4-6(10-7(11)5-12)8-9-2-3-13-8/h2-5H,1H3
InChIKeyPPLJSFJBDQJXOS-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.36
Rot. Bonds2

About 1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde

1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde (PubChem CID 89487203) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde
PubChem CID89487203
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde
SMILESCn1cc(-c2nccs2)nc1C=O
InChIInChI=1S/C8H7N3OS/c1-11-4-6(10-7(11)5-12)8-9-2-3-13-8/h2-5H,1H3
InChIKeyPPLJSFJBDQJXOS-UHFFFAOYSA-N
XLogP1.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.36
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 1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde?
The IUPAC name of 1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde (CID 89487203) is 1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde.
What is the SMILES notation for 1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde?
The canonical SMILES for 1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde is Cn1cc(-c2nccs2)nc1C=O.
What is the InChIKey of 1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde?
The InChIKey is PPLJSFJBDQJXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c1-11-4-6(10-7(11)5-12)8-9-2-3-13-8/h2-5H,1H3.
What are the key properties of 1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde?
1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde has a molecular weight of 193.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,3-thiazol-2-yl)imidazole-2-carbaldehyde is sourced from PubChem (CID 89487203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).