2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C9H15N3O3S2 — CID 81061908

IUPAC2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCOCCN(C)c1nnc(SCC(=O)O)s1
InChIInChI=1S/C9H15N3O3S2/c1-3-15-5-4-12(2)8-10-11-9(17-8)16-6-7(13)14/h3-6H2,1-2H3,(H,13,14)
InChIKeyKAYDHXZQDMGEMW-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.19
Rot. Bonds8

About 2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 81061908) has the molecular formula C9H15N3O3S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID81061908
Molecular FormulaC9H15N3O3S2
Molecular Weight277.37 g/mol
Exact Mass277.06
IUPAC Name2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCOCCN(C)c1nnc(SCC(=O)O)s1
InChIInChI=1S/C9H15N3O3S2/c1-3-15-5-4-12(2)8-10-11-9(17-8)16-6-7(13)14/h3-6H2,1-2H3,(H,13,14)
InChIKeyKAYDHXZQDMGEMW-UHFFFAOYSA-N
XLogP1.19
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 103190821
4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 81068803
2-[[5-[methyl-(2-methyloxolan-3-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82749300
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 58800883
2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
CID 23006954
2-[[5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 62844514
4-bromo-N-(2-ethoxyethyl)-N-methyl-1,3-thiazol-2-amine
CID 67962478
2-N-(2-ethoxyethyl)-2-N-methyl-1,3-thiazole-2,5-diamine
CID 102768803
6-[2-ethoxyethyl(methyl)amino]pyrazine-2-carboxamide
CID 133445878
6-[2-ethoxyethyl(methyl)amino]pyridine-2-carboxamide
CID 173079352
2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075420
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 63737450

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 81061908) is 2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CCOCCN(C)c1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is KAYDHXZQDMGEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S2/c1-3-15-5-4-12(2)8-10-11-9(17-8)16-6-7(13)14/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 277.37 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 81061908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).