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

C12H13N3O2S2 — CID 42971507

IUPACmethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C12H13N3O2S2/c1-8(10(16)17-2)18-12-15-14-11(19-12)13-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14)
InChIKeyWYJZTWHUQQUBLF-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.94
Rot. Bonds5

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

methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 42971507) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID42971507
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Namemethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C12H13N3O2S2/c1-8(10(16)17-2)18-12-15-14-11(19-12)13-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14)
InChIKeyWYJZTWHUQQUBLF-UHFFFAOYSA-N
XLogP2.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 51209365
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7999866
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 2648064
(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7999860
(2S)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2581707
N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 25356426
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42890055
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55420355
methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8848874
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 42971507) is methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(Nc2ccccc2)s1.
What is the InChIKey of methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is WYJZTWHUQQUBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-8(10(16)17-2)18-12-15-14-11(19-12)13-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14).
What are the key properties of methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 295.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 42971507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).