4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde

C13H13BrN2OS — CID 63836409

IUPAC4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde
SMILESCc1ncsc1CN(C)c1cc(Br)ccc1C=O
InChIInChI=1S/C13H13BrN2OS/c1-9-13(18-8-15-9)6-16(2)12-5-11(14)4-3-10(12)7-17/h3-5,7-8H,6H2,1-2H3
InChIKeyKJIMBFKJFBOZSB-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.66
Rot. Bonds4

About 4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde

4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde (PubChem CID 63836409) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde
PubChem CID63836409
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde
SMILESCc1ncsc1CN(C)c1cc(Br)ccc1C=O
InChIInChI=1S/C13H13BrN2OS/c1-9-13(18-8-15-9)6-16(2)12-5-11(14)4-3-10(12)7-17/h3-5,7-8H,6H2,1-2H3
InChIKeyKJIMBFKJFBOZSB-UHFFFAOYSA-N
XLogP3.66
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde?
The IUPAC name of 4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde (CID 63836409) is 4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde?
The canonical SMILES for 4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde is Cc1ncsc1CN(C)c1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde?
The InChIKey is KJIMBFKJFBOZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-9-13(18-8-15-9)6-16(2)12-5-11(14)4-3-10(12)7-17/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde?
4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde has a molecular weight of 325.23 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde is sourced from PubChem (CID 63836409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).