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

C12H11ClN2O2S3 — CID 853220

IUPACmethyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H11ClN2O2S3/c1-17-10(16)7-19-12-15-14-11(20-12)18-6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKeyCPUHGNDDKKRFAR-UHFFFAOYSA-N
MW346.89 g/mol
LogP3.75
Rot. Bonds6

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

methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 853220) has the molecular formula C12H11ClN2O2S3 and a molecular weight of 346.89 g/mol. Its IUPAC name is methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID853220
Molecular FormulaC12H11ClN2O2S3
Molecular Weight346.89 g/mol
Exact Mass345.97
IUPAC Namemethyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H11ClN2O2S3/c1-17-10(16)7-19-12-15-14-11(20-12)18-6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKeyCPUHGNDDKKRFAR-UHFFFAOYSA-N
XLogP3.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.89
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole
CID 853221
N-[(2R)-butan-2-yl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2682416
methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7587522
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide
CID 3762020
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6374646
N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3850622
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6867887
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135630347
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
CID 3753658
N-[(E)-(4-tert-butylphenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6884401
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 6863540

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 853220) is methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is CPUHGNDDKKRFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S3/c1-17-10(16)7-19-12-15-14-11(20-12)18-6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 346.89 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 853220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).