2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid

C16H11ClN4O4S — CID 123914904

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1[N+](=O)[O-])/N=N/c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H11ClN4O4S/c17-10-5-6-14-11(8-10)18-16(26-14)20-19-12(15(22)23)7-9-3-1-2-4-13(9)21(24)25/h1-6,8,12H,7H2,(H,22,23)/b20-19+
InChIKeyHIEORFMCZCAFPU-FMQUCBEESA-N
MW390.81 g/mol
LogP4.64
Rot. Bonds6

About 2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid

2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid (PubChem CID 123914904) has the molecular formula C16H11ClN4O4S and a molecular weight of 390.81 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid
PubChem CID123914904
Molecular FormulaC16H11ClN4O4S
Molecular Weight390.81 g/mol
Exact Mass390.02
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1[N+](=O)[O-])/N=N/c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H11ClN4O4S/c17-10-5-6-14-11(8-10)18-16(26-14)20-19-12(15(22)23)7-9-3-1-2-4-13(9)21(24)25/h1-6,8,12H,7H2,(H,22,23)/b20-19+
InChIKeyHIEORFMCZCAFPU-FMQUCBEESA-N
XLogP4.64
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid
CID 123471526
2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid
CID 123542526
4-(2-nitrophenyl)-2-nitrosobutanoic acid
CID 57027071
1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene
CID 63519709
1-(5-chloro-2-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 82890343
1-(3,5-dichlorophenyl)-2-(2-nitrophenyl)ethanol
CID 63017856
1-(2,5-dichlorophenyl)-2-(2-nitrophenyl)ethanamine
CID 61079957
2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid
CID 87131182
1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
CID 63542749
1-(4-chloro-2-methoxyphenyl)-2-(2-nitrophenyl)ethanol
CID 63017859
5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole
CID 18511541
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid (CID 123914904) is 2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccccc1[N+](=O)[O-])/N=N/c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid?
The InChIKey is HIEORFMCZCAFPU-FMQUCBEESA-N. The full InChI is InChI=1S/C16H11ClN4O4S/c17-10-5-6-14-11(8-10)18-16(26-14)20-19-12(15(22)23)7-9-3-1-2-4-13(9)21(24)25/h1-6,8,12H,7H2,(H,22,23)/b20-19+.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid?
2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid has a molecular weight of 390.81 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 123914904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).