(4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C19H18N2O3S3 — CID 5220079

IUPAC(4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(CSc2nnc(SCC(=O)Oc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C19H18N2O3S3/c1-13-3-7-16(8-4-13)24-17(22)12-26-19-21-20-18(27-19)25-11-14-5-9-15(23-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyUJBZIGRRCPGEEK-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.85
Rot. Bonds8

About (4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

(4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 5220079) has the molecular formula C19H18N2O3S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is (4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID5220079
Molecular FormulaC19H18N2O3S3
Molecular Weight418.57 g/mol
Exact Mass418.05
IUPAC Name(4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(CSc2nnc(SCC(=O)Oc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C19H18N2O3S3/c1-13-3-7-16(8-4-13)24-17(22)12-26-19-21-20-18(27-19)25-11-14-5-9-15(23-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyUJBZIGRRCPGEEK-UHFFFAOYSA-N
XLogP4.85
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 5220079) is (4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COc1ccc(CSc2nnc(SCC(=O)Oc3ccc(C)cc3)s2)cc1.
What is the InChIKey of (4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is UJBZIGRRCPGEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S3/c1-13-3-7-16(8-4-13)24-17(22)12-26-19-21-20-18(27-19)25-11-14-5-9-15(23-2)10-6-14/h3-10H,11-12H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
(4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 418.57 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 5220079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).