2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde

C15H13NO3S — CID 170356736

IUPAC2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde
SMILESCc1ncsc1COc1ccc2oc(C)c(C=O)c2c1
InChIInChI=1S/C15H13NO3S/c1-9-15(20-8-16-9)7-18-11-3-4-14-12(5-11)13(6-17)10(2)19-14/h3-6,8H,7H2,1-2H3
InChIKeyIHHXZWJTRKAZJQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.90
Rot. Bonds4

About 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde

2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde (PubChem CID 170356736) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde
PubChem CID170356736
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde
SMILESCc1ncsc1COc1ccc2oc(C)c(C=O)c2c1
InChIInChI=1S/C15H13NO3S/c1-9-15(20-8-16-9)7-18-11-3-4-14-12(5-11)13(6-17)10(2)19-14/h3-6,8H,7H2,1-2H3
InChIKeyIHHXZWJTRKAZJQ-UHFFFAOYSA-N
XLogP3.90
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.90
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 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde?
The IUPAC name of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde (CID 170356736) is 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde is Cc1ncsc1COc1ccc2oc(C)c(C=O)c2c1.
What is the InChIKey of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde?
The InChIKey is IHHXZWJTRKAZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-9-15(20-8-16-9)7-18-11-3-4-14-12(5-11)13(6-17)10(2)19-14/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde?
2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde has a molecular weight of 287.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 170356736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).