benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

C17H14N2O2S3 — CID 84603930

IUPACbenzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)OCc1ccccc1
InChIInChI=1S/C17H14N2O2S3/c20-15(21-11-13-7-3-1-4-8-13)12-23-16-18-19(17(22)24-16)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyFVEBUKDUHDPWOV-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.50
Rot. Bonds6

About benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (PubChem CID 84603930) has the molecular formula C17H14N2O2S3 and a molecular weight of 374.51 g/mol. Its IUPAC name is benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
PubChem CID84603930
Molecular FormulaC17H14N2O2S3
Molecular Weight374.51 g/mol
Exact Mass374.02
IUPAC Namebenzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)OCc1ccccc1
InChIInChI=1S/C17H14N2O2S3/c20-15(21-11-13-7-3-1-4-8-13)12-23-16-18-19(17(22)24-16)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyFVEBUKDUHDPWOV-UHFFFAOYSA-N
XLogP4.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.50
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

N-(2-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994475
1-(3-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 8676008
1-(3-chloro-4-methoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7488042
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 7420003
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2126315
1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2446719
3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55477572
benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 5085039
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide
CID 52851151
N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 60529543
benzyl 2-methylsulfanylacetate
CID 89146896

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (CID 84603930) is benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is O=C(CSc1nn(-c2ccccc2)c(=S)s1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The InChIKey is FVEBUKDUHDPWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S3/c20-15(21-11-13-7-3-1-4-8-13)12-23-16-18-19(17(22)24-16)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate has a molecular weight of 374.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 84603930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).