2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde

C8H7N3OS — CID 77231200

IUPAC2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1cn(-c2ncc(C=O)s2)cn1
InChIInChI=1S/C8H7N3OS/c1-6-3-11(5-10-6)8-9-2-7(4-12)13-8/h2-5H,1H3
InChIKeyPOVRJUDHQUIBST-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.45
Rot. Bonds2

About 2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde

2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 77231200) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID77231200
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCc1cn(-c2ncc(C=O)s2)cn1
InChIInChI=1S/C8H7N3OS/c1-6-3-11(5-10-6)8-9-2-7(4-12)13-8/h2-5H,1H3
InChIKeyPOVRJUDHQUIBST-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
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-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde (CID 77231200) is 2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde is Cc1cn(-c2ncc(C=O)s2)cn1.
What is the InChIKey of 2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is POVRJUDHQUIBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c1-6-3-11(5-10-6)8-9-2-7(4-12)13-8/h2-5H,1H3.
What are the key properties of 2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde?
2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 193.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylimidazol-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 77231200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).