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

C10H16N4O3S2 — CID 43442468

IUPAC2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
SMILESCCCSc1nsc(NC(=O)CN(C)CC(=O)O)n1
InChIInChI=1S/C10H16N4O3S2/c1-3-4-18-10-12-9(19-13-10)11-7(15)5-14(2)6-8(16)17/h3-6H2,1-2H3,(H,16,17)(H,11,12,13,15)
InChIKeyJDCFSSNIFSXIJG-UHFFFAOYSA-N
MW304.40 g/mol
LogP1.00
Rot. Bonds8

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

2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid (PubChem CID 43442468) has the molecular formula C10H16N4O3S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
PubChem CID43442468
Molecular FormulaC10H16N4O3S2
Molecular Weight304.40 g/mol
Exact Mass304.07
IUPAC Name2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
SMILESCCCSc1nsc(NC(=O)CN(C)CC(=O)O)n1
InChIInChI=1S/C10H16N4O3S2/c1-3-4-18-10-12-9(19-13-10)11-7(15)5-14(2)6-8(16)17/h3-6H2,1-2H3,(H,16,17)(H,11,12,13,15)
InChIKeyJDCFSSNIFSXIJG-UHFFFAOYSA-N
XLogP1.00
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid (CID 43442468) is 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid is CCCSc1nsc(NC(=O)CN(C)CC(=O)O)n1.
What is the InChIKey of 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid?
The InChIKey is JDCFSSNIFSXIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S2/c1-3-4-18-10-12-9(19-13-10)11-7(15)5-14(2)6-8(16)17/h3-6H2,1-2H3,(H,16,17)(H,11,12,13,15).
What are the key properties of 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid?
2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid has a molecular weight of 304.40 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 43442468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).