3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid

C12H19N3O3S3 — CID 105354041

IUPAC3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid
SMILESCCCSc1nsc(NC(=O)CSC(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H19N3O3S3/c1-4-5-19-12-14-11(21-15-12)13-8(16)6-20-9(7(2)3)10(17)18/h7,9H,4-6H2,1-3H3,(H,17,18)(H,13,14,15,16)
InChIKeyYMNVKFANILDCAY-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.82
Rot. Bonds9

About 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid

3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid (PubChem CID 105354041) has the molecular formula C12H19N3O3S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid
PubChem CID105354041
Molecular FormulaC12H19N3O3S3
Molecular Weight349.50 g/mol
Exact Mass349.06
IUPAC Name3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid
SMILESCCCSc1nsc(NC(=O)CSC(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H19N3O3S3/c1-4-5-19-12-14-11(21-15-12)13-8(16)6-20-9(7(2)3)10(17)18/h7,9H,4-6H2,1-3H3,(H,17,18)(H,13,14,15,16)
InChIKeyYMNVKFANILDCAY-UHFFFAOYSA-N
XLogP2.82
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
CID 43466001
2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid
CID 81227681
2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-propan-2-ylamino]acetic acid
CID 60839634
(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 130612870
3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
CID 61010943
2-(3-hydroxyazetidin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 63282354
2-methyl-2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
CID 62820361
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 103577112
2-(4-formyltriazol-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 66214373
ethyl 4-amino-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpyrimidine-5-carboxylate
CID 41433376
2-(2-methylpiperazin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 62672812
2-(2,2-dimethylpiperazin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 65463198

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid (CID 105354041) is 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid is CCCSc1nsc(NC(=O)CSC(C(=O)O)C(C)C)n1.
What is the InChIKey of 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid?
The InChIKey is YMNVKFANILDCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S3/c1-4-5-19-12-14-11(21-15-12)13-8(16)6-20-9(7(2)3)10(17)18/h7,9H,4-6H2,1-3H3,(H,17,18)(H,13,14,15,16).
What are the key properties of 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid?
3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid has a molecular weight of 349.50 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105354041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).