2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole

C19H20N2O2S3 — CID 7629636

IUPAC2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCOc1ccc(CSc2nnc(SCc3cc(C)ccc3OC)s2)cc1
InChIInChI=1S/C19H20N2O2S3/c1-13-4-9-17(23-3)15(10-13)12-25-19-21-20-18(26-19)24-11-14-5-7-16(22-2)8-6-14/h4-10H,11-12H2,1-3H3
InChIKeyCGVKVVGGJSUPCS-UHFFFAOYSA-N
MW404.58 g/mol
LogP5.45
Rot. Bonds8

About 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole

2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 7629636) has the molecular formula C19H20N2O2S3 and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID7629636
Molecular FormulaC19H20N2O2S3
Molecular Weight404.58 g/mol
Exact Mass404.07
IUPAC Name2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCOc1ccc(CSc2nnc(SCc3cc(C)ccc3OC)s2)cc1
InChIInChI=1S/C19H20N2O2S3/c1-13-4-9-17(23-3)15(10-13)12-25-19-21-20-18(26-19)24-11-14-5-7-16(22-2)8-6-14/h4-10H,11-12H2,1-3H3
InChIKeyCGVKVVGGJSUPCS-UHFFFAOYSA-N
XLogP5.45
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 1273457
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 7593762
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 9070503
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 4790984
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 47115897
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
N-(2-bromo-4-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2460430
5-[(2,5-dimethoxyphenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 8848932
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 4644584
2,4-dimethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42448319
N-cyclopropyl-5-[(2,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 35179632
2-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 19114727

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 7629636) is 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole is COc1ccc(CSc2nnc(SCc3cc(C)ccc3OC)s2)cc1.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is CGVKVVGGJSUPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S3/c1-13-4-9-17(23-3)15(10-13)12-25-19-21-20-18(26-19)24-11-14-5-7-16(22-2)8-6-14/h4-10H,11-12H2,1-3H3.
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 404.58 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 7629636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).