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

C12H11ClN2O2S2 — CID 23007095

IUPACmethyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C12H11ClN2O2S2/c1-17-10(16)6-7-18-12-15-14-11(19-12)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3
InChIKeyOHXHUKDKMASTRZ-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.51
Rot. Bonds5

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

methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 23007095) has the molecular formula C12H11ClN2O2S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID23007095
Molecular FormulaC12H11ClN2O2S2
Molecular Weight314.82 g/mol
Exact Mass314.00
IUPAC Namemethyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C12H11ClN2O2S2/c1-17-10(16)6-7-18-12-15-14-11(19-12)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3
InChIKeyOHXHUKDKMASTRZ-UHFFFAOYSA-N
XLogP3.51
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007007
methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007310
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 63737450
methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate
CID 79399444
methyl 4-(2-chlorophenyl)sulfanylbutanoate
CID 43378296
3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007059
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1398313
ethyl 2-[(2R)-1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7121180
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 754569
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 43213345
3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 119745140

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 23007095) is methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is COC(=O)CCSc1nnc(-c2ccccc2Cl)s1.
What is the InChIKey of methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is OHXHUKDKMASTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S2/c1-17-10(16)6-7-18-12-15-14-11(19-12)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 314.82 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 23007095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).