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

C7H3BrN2OS2 — CID 175706863

IUPAC4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(-c2nccs2)nc1Br
InChIInChI=1S/C7H3BrN2OS2/c8-5-4(3-11)13-7(10-5)6-9-1-2-12-6/h1-3H
InChIKeyKYPYVYVSXCUZSO-UHFFFAOYSA-N
MW275.15 g/mol
LogP2.84
Rot. Bonds2

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

4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 175706863) has the molecular formula C7H3BrN2OS2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID175706863
Molecular FormulaC7H3BrN2OS2
Molecular Weight275.15 g/mol
Exact Mass273.89
IUPAC Name4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(-c2nccs2)nc1Br
InChIInChI=1S/C7H3BrN2OS2/c8-5-4(3-11)13-7(10-5)6-9-1-2-12-6/h1-3H
InChIKeyKYPYVYVSXCUZSO-UHFFFAOYSA-N
XLogP2.84
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.84
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-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde (CID 175706863) is 4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(-c2nccs2)nc1Br.
What is the InChIKey of 4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is KYPYVYVSXCUZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrN2OS2/c8-5-4(3-11)13-7(10-5)6-9-1-2-12-6/h1-3H.
What are the key properties of 4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde?
4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 275.15 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 175706863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).