2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid

C20H13Cl2N3O3S — CID 91898691

IUPAC2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid
SMILESCC(/N=N/c1nc2ccc(Cl)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C20H13Cl2N3O3S/c1-10(24-25-20-23-15-5-3-12(21)9-18(15)29-20)16-6-7-17(28-16)11-2-4-14(22)13(8-11)19(26)27/h2-10H,1H3,(H,26,27)/b25-24+
InChIKeyIYLOSNHUEVIRAR-OCOZRVBESA-N
MW446.32 g/mol
LogP7.41
Rot. Bonds5

About 2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid (PubChem CID 91898691) has the molecular formula C20H13Cl2N3O3S and a molecular weight of 446.32 g/mol. Its IUPAC name is 2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid
PubChem CID91898691
Molecular FormulaC20H13Cl2N3O3S
Molecular Weight446.32 g/mol
Exact Mass445.01
IUPAC Name2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid
SMILESCC(/N=N/c1nc2ccc(Cl)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C20H13Cl2N3O3S/c1-10(24-25-20-23-15-5-3-12(21)9-18(15)29-20)16-6-7-17(28-16)11-2-4-14(22)13(8-11)19(26)27/h2-10H,1H3,(H,26,27)/b25-24+
InChIKeyIYLOSNHUEVIRAR-OCOZRVBESA-N
XLogP7.41
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid (CID 91898691) is 2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid is CC(/N=N/c1nc2ccc(Cl)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.
What is the InChIKey of 2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid?
The InChIKey is IYLOSNHUEVIRAR-OCOZRVBESA-N. The full InChI is InChI=1S/C20H13Cl2N3O3S/c1-10(24-25-20-23-15-5-3-12(21)9-18(15)29-20)16-6-7-17(28-16)11-2-4-14(22)13(8-11)19(26)27/h2-10H,1H3,(H,26,27)/b25-24+.
What are the key properties of 2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid has a molecular weight of 446.32 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 91898691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).