1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone

C20H20N2O2S3 — CID 7608128

IUPAC1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nn(-c2ccccc2C)c(=S)s1
InChIInChI=1S/C20H20N2O2S3/c1-4-24-18-10-9-15(14(3)23)11-16(18)12-26-19-21-22(20(25)27-19)17-8-6-5-7-13(17)2/h5-11H,4,12H2,1-3H3
InChIKeyFUGWCRJGWOHCSZ-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.87
Rot. Bonds7

About 1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone

1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 7608128) has the molecular formula C20H20N2O2S3 and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID7608128
Molecular FormulaC20H20N2O2S3
Molecular Weight416.59 g/mol
Exact Mass416.07
IUPAC Name1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nn(-c2ccccc2C)c(=S)s1
InChIInChI=1S/C20H20N2O2S3/c1-4-24-18-10-9-15(14(3)23)11-16(18)12-26-19-21-22(20(25)27-19)17-8-6-5-7-13(17)2/h5-11H,4,12H2,1-3H3
InChIKeyFUGWCRJGWOHCSZ-UHFFFAOYSA-N
XLogP5.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-ethoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60626918
3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 7607810
2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7608807
1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2087960
1-[3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43250419
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
1-[4-ethoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2663085
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135414603
1-[4-ethoxy-3-[(2-methylquinazolin-4-yl)sulfanylmethyl]phenyl]ethanone
CID 7144829
1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 112776997
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone (CID 7608128) is 1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nn(-c2ccccc2C)c(=S)s1.
What is the InChIKey of 1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is FUGWCRJGWOHCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S3/c1-4-24-18-10-9-15(14(3)23)11-16(18)12-26-19-21-22(20(25)27-19)17-8-6-5-7-13(17)2/h5-11H,4,12H2,1-3H3.
What are the key properties of 1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 416.59 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 7608128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).