3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde

C21H21NO5S — CID 87612977

IUPAC3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde
SMILESCOc1ccc(-c2csc(C)n2)cc1-c1c(C=O)cc(OC)c(OC)c1OC
InChIInChI=1S/C21H21NO5S/c1-12-22-16(11-28-12)13-6-7-17(24-2)15(8-13)19-14(10-23)9-18(25-3)20(26-4)21(19)27-5/h6-11H,1-5H3
InChIKeyFZWJNHROLNYVAO-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.63
Rot. Bonds7

About 3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde

3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde (PubChem CID 87612977) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde
PubChem CID87612977
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde
SMILESCOc1ccc(-c2csc(C)n2)cc1-c1c(C=O)cc(OC)c(OC)c1OC
InChIInChI=1S/C21H21NO5S/c1-12-22-16(11-28-12)13-6-7-17(24-2)15(8-13)19-14(10-23)9-18(25-3)20(26-4)21(19)27-5/h6-11H,1-5H3
InChIKeyFZWJNHROLNYVAO-UHFFFAOYSA-N
XLogP4.63
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde?
The IUPAC name of 3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde (CID 87612977) is 3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde.
What is the SMILES notation for 3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde?
The canonical SMILES for 3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde is COc1ccc(-c2csc(C)n2)cc1-c1c(C=O)cc(OC)c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde?
The InChIKey is FZWJNHROLNYVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-12-22-16(11-28-12)13-6-7-17(24-2)15(8-13)19-14(10-23)9-18(25-3)20(26-4)21(19)27-5/h6-11H,1-5H3.
What are the key properties of 3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde?
3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde has a molecular weight of 399.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-2-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]benzaldehyde is sourced from PubChem (CID 87612977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).