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

C12H10BrNOS — CID 165456748

IUPAC4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde
SMILESCc1cc(-c2nc(Br)cs2)c(C)cc1C=O
InChIInChI=1S/C12H10BrNOS/c1-7-4-10(8(2)3-9(7)5-15)12-14-11(13)6-16-12/h3-6H,1-2H3
InChIKeyTXQLIFPTRWMHQP-UHFFFAOYSA-N
MW296.19 g/mol
LogP4.00
Rot. Bonds2

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

4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde (PubChem CID 165456748) has the molecular formula C12H10BrNOS and a molecular weight of 296.19 g/mol. Its IUPAC name is 4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde
PubChem CID165456748
Molecular FormulaC12H10BrNOS
Molecular Weight296.19 g/mol
Exact Mass294.97
IUPAC Name4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde
SMILESCc1cc(-c2nc(Br)cs2)c(C)cc1C=O
InChIInChI=1S/C12H10BrNOS/c1-7-4-10(8(2)3-9(7)5-15)12-14-11(13)6-16-12/h3-6H,1-2H3
InChIKeyTXQLIFPTRWMHQP-UHFFFAOYSA-N
XLogP4.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde?
The IUPAC name of 4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde (CID 165456748) is 4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde?
The canonical SMILES for 4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde is Cc1cc(-c2nc(Br)cs2)c(C)cc1C=O.
What is the InChIKey of 4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde?
The InChIKey is TXQLIFPTRWMHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNOS/c1-7-4-10(8(2)3-9(7)5-15)12-14-11(13)6-16-12/h3-6H,1-2H3.
What are the key properties of 4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde?
4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde has a molecular weight of 296.19 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,3-thiazol-2-yl)-2,5-dimethylbenzaldehyde is sourced from PubChem (CID 165456748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).