[4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid

C19H13F3N6O3S3 — CID 130352327

IUPAC[4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid
SMILESO=S(=O)(O)CNc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(F)(F)F)cc4)cc3s2)cc1
InChIInChI=1S/C19H13F3N6O3S3/c20-19(21,22)11-1-3-13(4-2-11)25-27-16-9-15-17(33-16)24-18(32-15)28-26-14-7-5-12(6-8-14)23-10-34(29,30)31/h1-9,23H,10H2,(H,29,30,31)/b27-25+,28-26+
InChIKeyYOEZRHZLTWKXJF-NBHCHVEOSA-N
MW526.55 g/mol
LogP7.46
Rot. Bonds7

About [4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid

[4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid (PubChem CID 130352327) has the molecular formula C19H13F3N6O3S3 and a molecular weight of 526.55 g/mol. Its IUPAC name is [4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid.

Molecular Properties

Compound Name[4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid
PubChem CID130352327
Molecular FormulaC19H13F3N6O3S3
Molecular Weight526.55 g/mol
Exact Mass526.02
IUPAC Name[4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid
SMILESO=S(=O)(O)CNc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(F)(F)F)cc4)cc3s2)cc1
InChIInChI=1S/C19H13F3N6O3S3/c20-19(21,22)11-1-3-13(4-2-11)25-27-16-9-15-17(33-16)24-18(32-15)28-26-14-7-5-12(6-8-14)23-10-34(29,30)31/h1-9,23H,10H2,(H,29,30,31)/b27-25+,28-26+
InChIKeyYOEZRHZLTWKXJF-NBHCHVEOSA-N
XLogP7.46
TPSA128.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 57.46
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid?
The IUPAC name of [4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid (CID 130352327) is [4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid.
What is the SMILES notation for [4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid?
The canonical SMILES for [4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid is O=S(=O)(O)CNc1ccc(/N=N/c2nc3sc(/N=N/c4ccc(C(F)(F)F)cc4)cc3s2)cc1.
What is the InChIKey of [4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid?
The InChIKey is YOEZRHZLTWKXJF-NBHCHVEOSA-N. The full InChI is InChI=1S/C19H13F3N6O3S3/c20-19(21,22)11-1-3-13(4-2-11)25-27-16-9-15-17(33-16)24-18(32-15)28-26-14-7-5-12(6-8-14)23-10-34(29,30)31/h1-9,23H,10H2,(H,29,30,31)/b27-25+,28-26+.
What are the key properties of [4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid?
[4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid has a molecular weight of 526.55 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid is sourced from PubChem (CID 130352327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).