5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid

C19H18N4O4S — CID 102122000

IUPAC5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid
SMILESCCN(CC(=O)O)c1ccc(/N=N/c2nc3ccc(C)cc3s2)c(C(=O)O)c1
InChIInChI=1S/C19H18N4O4S/c1-3-23(10-17(24)25)12-5-7-14(13(9-12)18(26)27)21-22-19-20-15-6-4-11(2)8-16(15)28-19/h4-9H,3,10H2,1-2H3,(H,24,25)(H,26,27)/b22-21+
InChIKeyCZVZMCRZIYPBRO-QURGRASLSA-N
MW398.44 g/mol
LogP4.63
Rot. Bonds7

About 5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid

5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid (PubChem CID 102122000) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid
PubChem CID102122000
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid
SMILESCCN(CC(=O)O)c1ccc(/N=N/c2nc3ccc(C)cc3s2)c(C(=O)O)c1
InChIInChI=1S/C19H18N4O4S/c1-3-23(10-17(24)25)12-5-7-14(13(9-12)18(26)27)21-22-19-20-15-6-4-11(2)8-16(15)28-19/h4-9H,3,10H2,1-2H3,(H,24,25)(H,26,27)/b22-21+
InChIKeyCZVZMCRZIYPBRO-QURGRASLSA-N
XLogP4.63
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 136797804
N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
CID 71439054
N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide
CID 3019660
4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline
CID 18737351
2-[methyl-(6-methyl-1,3-benzothiazol-2-yl)amino]acetic acid
CID 56724774
4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
CID 168747254
[5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol
CID 89191975
5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid
CID 20654690
6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
CID 59611959
4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol
CID 136846941
[2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate
CID 171714712
4-(diethylamino)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344879

Frequently Asked Questions

What is the IUPAC name of 5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid?
The IUPAC name of 5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid (CID 102122000) is 5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid.
What is the SMILES notation for 5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid?
The canonical SMILES for 5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid is CCN(CC(=O)O)c1ccc(/N=N/c2nc3ccc(C)cc3s2)c(C(=O)O)c1.
What is the InChIKey of 5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid?
The InChIKey is CZVZMCRZIYPBRO-QURGRASLSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-3-23(10-17(24)25)12-5-7-14(13(9-12)18(26)27)21-22-19-20-15-6-4-11(2)8-16(15)28-19/h4-9H,3,10H2,1-2H3,(H,24,25)(H,26,27)/b22-21+.
What are the key properties of 5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid?
5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid has a molecular weight of 398.44 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid is sourced from PubChem (CID 102122000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).