3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde

C20H18N2O4S3 — CID 55754060

IUPAC3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nnc(SCc2cc(C=O)ccc2OC)s1
InChIInChI=1S/C20H18N2O4S3/c1-25-17-5-3-13(9-23)7-15(17)11-27-19-21-22-20(29-19)28-12-16-8-14(10-24)4-6-18(16)26-2/h3-10H,11-12H2,1-2H3
InChIKeyPEHZKGIMRZJCNA-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.76
Rot. Bonds10

About 3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde

3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde (PubChem CID 55754060) has the molecular formula C20H18N2O4S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
PubChem CID55754060
Molecular FormulaC20H18N2O4S3
Molecular Weight446.58 g/mol
Exact Mass446.04
IUPAC Name3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nnc(SCc2cc(C=O)ccc2OC)s1
InChIInChI=1S/C20H18N2O4S3/c1-25-17-5-3-13(9-23)7-15(17)11-27-19-21-22-20(29-19)28-12-16-8-14(10-24)4-6-18(16)26-2/h3-10H,11-12H2,1-2H3
InChIKeyPEHZKGIMRZJCNA-UHFFFAOYSA-N
XLogP4.76
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908897
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 47115897
4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzaldehyde
CID 3345198
3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778710
1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7557457
3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778668
4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
CID 103706200
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 7629636
4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde
CID 46479320
3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
4-methoxy-3-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzaldehyde
CID 55753601
4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)benzaldehyde
CID 4739933

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde (CID 55754060) is 3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CSc1nnc(SCc2cc(C=O)ccc2OC)s1.
What is the InChIKey of 3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The InChIKey is PEHZKGIMRZJCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S3/c1-25-17-5-3-13(9-23)7-15(17)11-27-19-21-22-20(29-19)28-12-16-8-14(10-24)4-6-18(16)26-2/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde has a molecular weight of 446.58 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 55754060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).