3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid

C17H15N5O4S — CID 59611981

IUPAC3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C17H15N5O4S/c1-21(9-8-16(23)24)12-4-2-11(3-5-12)19-20-17-18-14-7-6-13(22(25)26)10-15(14)27-17/h2-7,10H,8-9H2,1H3,(H,23,24)/b20-19+
InChIKeyFZUHTXQHMZKXKK-FMQUCBEESA-N
MW385.41 g/mol
LogP4.53
Rot. Bonds7

About 3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid

3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid (PubChem CID 59611981) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
PubChem CID59611981
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C17H15N5O4S/c1-21(9-8-16(23)24)12-4-2-11(3-5-12)19-20-17-18-14-7-6-13(22(25)26)10-15(14)27-17/h2-7,10H,8-9H2,1H3,(H,23,24)/b20-19+
InChIKeyFZUHTXQHMZKXKK-FMQUCBEESA-N
XLogP4.53
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline
CID 10114905
3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 2852708
1-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanone
CID 155455617
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
CID 59611959
2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 90456989
3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
CID 165342846
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
CID 577406
4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline
CID 163643929
azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene
CID 101494217

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid?
The IUPAC name of 3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid (CID 59611981) is 3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid is CN(CCC(=O)O)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid?
The InChIKey is FZUHTXQHMZKXKK-FMQUCBEESA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-21(9-8-16(23)24)12-4-2-11(3-5-12)19-20-17-18-14-7-6-13(22(25)26)10-15(14)27-17/h2-7,10H,8-9H2,1H3,(H,23,24)/b20-19+.
What are the key properties of 3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid?
3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid has a molecular weight of 385.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid is sourced from PubChem (CID 59611981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).