4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde

C17H15BrN2O2S2 — CID 88587770

IUPAC4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCOCC2)nc1Cc1cc2cc(Br)ccc2s1
InChIInChI=1S/C17H15BrN2O2S2/c18-12-1-2-15-11(7-12)8-13(23-15)9-14-16(10-21)24-17(19-14)20-3-5-22-6-4-20/h1-2,7-8,10H,3-6,9H2
InChIKeyJZMZKPNQBDXBND-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.36
Rot. Bonds4

About 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde

4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 88587770) has the molecular formula C17H15BrN2O2S2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde
PubChem CID88587770
Molecular FormulaC17H15BrN2O2S2
Molecular Weight423.36 g/mol
Exact Mass421.98
IUPAC Name4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCOCC2)nc1Cc1cc2cc(Br)ccc2s1
InChIInChI=1S/C17H15BrN2O2S2/c18-12-1-2-15-11(7-12)8-13(23-15)9-14-16(10-21)24-17(19-14)20-3-5-22-6-4-20/h1-2,7-8,10H,3-6,9H2
InChIKeyJZMZKPNQBDXBND-UHFFFAOYSA-N
XLogP4.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde (CID 88587770) is 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N2CCOCC2)nc1Cc1cc2cc(Br)ccc2s1.
What is the InChIKey of 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is JZMZKPNQBDXBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S2/c18-12-1-2-15-11(7-12)8-13(23-15)9-14-16(10-21)24-17(19-14)20-3-5-22-6-4-20/h1-2,7-8,10H,3-6,9H2.
What are the key properties of 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 423.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1-benzothiophen-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 88587770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).