ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate

C12H12ClN3O2S2 — CID 107198820

IUPACethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Sc1nc(C)ns1
InChIInChI=1S/C12H12ClN3O2S2/c1-3-18-11(17)8-4-7(14)5-9(13)10(8)19-12-15-6(2)16-20-12/h4-5H,3,14H2,1-2H3
InChIKeyAQDUEQLSSSZREK-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.41
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate

ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate (PubChem CID 107198820) has the molecular formula C12H12ClN3O2S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
PubChem CID107198820
Molecular FormulaC12H12ClN3O2S2
Molecular Weight329.83 g/mol
Exact Mass329.01
IUPAC Nameethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Sc1nc(C)ns1
InChIInChI=1S/C12H12ClN3O2S2/c1-3-18-11(17)8-4-7(14)5-9(13)10(8)19-12-15-6(2)16-20-12/h4-5H,3,14H2,1-2H3
InChIKeyAQDUEQLSSSZREK-UHFFFAOYSA-N
XLogP3.41
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
CID 106891371
ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
CID 112580244
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
CID 107198413
ethyl 5-amino-3-chloro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 107198511
ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198756
ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate
CID 107198552
ethyl 5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700561
ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
CID 107197294
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzamide
CID 112580243
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate (CID 107198820) is ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1Sc1nc(C)ns1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate?
The InChIKey is AQDUEQLSSSZREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S2/c1-3-18-11(17)8-4-7(14)5-9(13)10(8)19-12-15-6(2)16-20-12/h4-5H,3,14H2,1-2H3.
What are the key properties of ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate?
ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate has a molecular weight of 329.83 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate is sourced from PubChem (CID 107198820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).