3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid

C16H18N6O5S — CID 102394415

IUPAC3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid
SMILESCO/C=N/c1cc(N(CCC(=O)O)CCC(=O)O)ccc1/N=N/c1nncs1
InChIInChI=1S/C16H18N6O5S/c1-27-9-17-13-8-11(22(6-4-14(23)24)7-5-15(25)26)2-3-12(13)19-21-16-20-18-10-28-16/h2-3,8-10H,4-7H2,1H3,(H,23,24)(H,25,26)/b17-9+,21-19+
InChIKeyXYYSAKSZAKRRIV-ZDYCKTBTSA-N
MW406.42 g/mol
LogP3.02
Rot. Bonds11

About 3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid

3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid (PubChem CID 102394415) has the molecular formula C16H18N6O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid
PubChem CID102394415
Molecular FormulaC16H18N6O5S
Molecular Weight406.42 g/mol
Exact Mass406.11
IUPAC Name3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid
SMILESCO/C=N/c1cc(N(CCC(=O)O)CCC(=O)O)ccc1/N=N/c1nncs1
InChIInChI=1S/C16H18N6O5S/c1-27-9-17-13-8-11(22(6-4-14(23)24)7-5-15(25)26)2-3-12(13)19-21-16-20-18-10-28-16/h2-3,8-10H,4-7H2,1H3,(H,23,24)(H,25,26)/b17-9+,21-19+
InChIKeyXYYSAKSZAKRRIV-ZDYCKTBTSA-N
XLogP3.02
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-hydroxyethyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]ethanol
CID 102506402
1-[N-(2-hydroxybutyl)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-2-ol
CID 102506411
ethyl 3-[N-(3-ethoxy-3-oxopropyl)-4-[(E)-2-(1,3,4-thiadiazol-2-yl)ethenyl]anilino]propanoate
CID 177399914
4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol
CID 102506410
2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid
CID 147368006
3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82310310
3-[nonyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82310449
3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309753
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
5-(dipropylamino)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol
CID 136648509
2-oxopropyl 3-[3-acetamido-N-butyl-4-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]propanoate
CID 90138073
3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
CID 82319809

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid (CID 102394415) is 3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid is CO/C=N/c1cc(N(CCC(=O)O)CCC(=O)O)ccc1/N=N/c1nncs1.
What is the InChIKey of 3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid?
The InChIKey is XYYSAKSZAKRRIV-ZDYCKTBTSA-N. The full InChI is InChI=1S/C16H18N6O5S/c1-27-9-17-13-8-11(22(6-4-14(23)24)7-5-15(25)26)2-3-12(13)19-21-16-20-18-10-28-16/h2-3,8-10H,4-7H2,1H3,(H,23,24)(H,25,26)/b17-9+,21-19+.
What are the key properties of 3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid?
3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid has a molecular weight of 406.42 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)-3-(methoxymethylideneamino)-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]propanoic acid is sourced from PubChem (CID 102394415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).