methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

C18H15N3O3S3 — CID 39922153

IUPACmethyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C18H15N3O3S3/c1-24-16(23)12-7-9-13(10-8-12)19-15(22)11-26-17-20-21(18(25)27-17)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,22)
InChIKeyGFBBSKNAGMCFKG-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.18
Rot. Bonds6

About methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 39922153) has the molecular formula C18H15N3O3S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID39922153
Molecular FormulaC18H15N3O3S3
Molecular Weight417.54 g/mol
Exact Mass417.03
IUPAC Namemethyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C18H15N3O3S3/c1-24-16(23)12-7-9-13(10-8-12)19-15(22)11-26-17-20-21(18(25)27-17)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,22)
InChIKeyGFBBSKNAGMCFKG-UHFFFAOYSA-N
XLogP4.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994454
N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994431
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 42351957
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2437951
N-(3-chloro-4-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 32507718
N-(4-acetamidophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4273005
N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4679833
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
N-(2-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994475
N-naphthalen-1-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5234171
N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2448291
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 39922153) is methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is GFBBSKNAGMCFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S3/c1-24-16(23)12-7-9-13(10-8-12)19-15(22)11-26-17-20-21(18(25)27-17)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,22).
What are the key properties of methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 417.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 39922153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).