5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde

C12H13NOS — CID 91500424

IUPAC5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde
SMILESC=CC(=CC=CC)c1sc(C)nc1C=O
InChIInChI=1S/C12H13NOS/c1-4-6-7-10(5-2)12-11(8-14)13-9(3)15-12/h4-8H,2H2,1,3H3
InChIKeyVTXBWIVHYOHILB-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.41
Rot. Bonds4

About 5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde

5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde (PubChem CID 91500424) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde
PubChem CID91500424
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde
SMILESC=CC(=CC=CC)c1sc(C)nc1C=O
InChIInChI=1S/C12H13NOS/c1-4-6-7-10(5-2)12-11(8-14)13-9(3)15-12/h4-8H,2H2,1,3H3
InChIKeyVTXBWIVHYOHILB-UHFFFAOYSA-N
XLogP3.41
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde (CID 91500424) is 5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde is C=CC(=CC=CC)c1sc(C)nc1C=O.
What is the InChIKey of 5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde?
The InChIKey is VTXBWIVHYOHILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-4-6-7-10(5-2)12-11(8-14)13-9(3)15-12/h4-8H,2H2,1,3H3.
What are the key properties of 5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde?
5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde has a molecular weight of 219.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hepta-1,3,5-trien-3-yl-2-methyl-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 91500424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).