4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde

C13H9BrN2OS2 — CID 159088627

IUPAC4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde
SMILESBrc1cscn1.O=Cc1ccc(-c2cscn2)cc1
InChIInChI=1S/C10H7NOS.C3H2BrNS/c12-5-8-1-3-9(4-2-8)10-6-13-7-11-10;4-3-1-6-2-5-3/h1-7H;1-2H
InChIKeyKBTTUDBCTRYVAI-UHFFFAOYSA-N
MW353.27 g/mol
LogP4.53
Rot. Bonds2

About 4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde

4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde (PubChem CID 159088627) has the molecular formula C13H9BrN2OS2 and a molecular weight of 353.27 g/mol. Its IUPAC name is 4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde
PubChem CID159088627
Molecular FormulaC13H9BrN2OS2
Molecular Weight353.27 g/mol
Exact Mass351.93
IUPAC Name4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde
SMILESBrc1cscn1.O=Cc1ccc(-c2cscn2)cc1
InChIInChI=1S/C10H7NOS.C3H2BrNS/c12-5-8-1-3-9(4-2-8)10-6-13-7-11-10;4-3-1-6-2-5-3/h1-7H;1-2H
InChIKeyKBTTUDBCTRYVAI-UHFFFAOYSA-N
XLogP4.53
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 54.53
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 4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde?
The IUPAC name of 4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde (CID 159088627) is 4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde.
What is the SMILES notation for 4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde?
The canonical SMILES for 4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde is Brc1cscn1.O=Cc1ccc(-c2cscn2)cc1.
What is the InChIKey of 4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde?
The InChIKey is KBTTUDBCTRYVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS.C3H2BrNS/c12-5-8-1-3-9(4-2-8)10-6-13-7-11-10;4-3-1-6-2-5-3/h1-7H;1-2H.
What are the key properties of 4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde?
4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde has a molecular weight of 353.27 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-thiazole;4-(1,3-thiazol-4-yl)benzaldehyde is sourced from PubChem (CID 159088627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).