sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate

C21H27N4NaO3S3 — CID 168747189

IUPACsodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate
SMILESCC(CCc1cc2sc(/N=N/c3ccc(NCS(=O)(=O)[O-])cc3)nc2s1)CC(C)(C)C.[Na+]
InChIInChI=1S/C21H28N4O3S3.Na/c1-14(12-21(2,3)4)5-10-17-11-18-19(29-17)23-20(30-18)25-24-16-8-6-15(7-9-16)22-13-31(26,27)28;/h6-9,11,14,22H,5,10,12-13H2,1-4H3,(H,26,27,28);/q;+1/p-1/b25-24+;
InChIKeyPYUPPVFABXQDAY-QREUMGABSA-M
MW502.66 g/mol
LogP3.70
Rot. Bonds9

About sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate

sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate (PubChem CID 168747189) has the molecular formula C21H27N4NaO3S3 and a molecular weight of 502.66 g/mol. Its IUPAC name is sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate.

Molecular Properties

Compound Namesodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate
PubChem CID168747189
Molecular FormulaC21H27N4NaO3S3
Molecular Weight502.66 g/mol
Exact Mass502.11
IUPAC Namesodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate
SMILESCC(CCc1cc2sc(/N=N/c3ccc(NCS(=O)(=O)[O-])cc3)nc2s1)CC(C)(C)C.[Na+]
InChIInChI=1S/C21H28N4O3S3.Na/c1-14(12-21(2,3)4)5-10-17-11-18-19(29-17)23-20(30-18)25-24-16-8-6-15(7-9-16)22-13-31(26,27)28;/h6-9,11,14,22H,5,10,12-13H2,1-4H3,(H,26,27,28);/q;+1/p-1/b25-24+;
InChIKeyPYUPPVFABXQDAY-QREUMGABSA-M
XLogP3.70
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate?
The IUPAC name of sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate (CID 168747189) is sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate.
What is the SMILES notation for sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate?
The canonical SMILES for sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate is CC(CCc1cc2sc(/N=N/c3ccc(NCS(=O)(=O)[O-])cc3)nc2s1)CC(C)(C)C.[Na+].
What is the InChIKey of sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate?
The InChIKey is PYUPPVFABXQDAY-QREUMGABSA-M. The full InChI is InChI=1S/C21H28N4O3S3.Na/c1-14(12-21(2,3)4)5-10-17-11-18-19(29-17)23-20(30-18)25-24-16-8-6-15(7-9-16)22-13-31(26,27)28;/h6-9,11,14,22H,5,10,12-13H2,1-4H3,(H,26,27,28);/q;+1/p-1/b25-24+;.
What are the key properties of sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate?
sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate has a molecular weight of 502.66 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate is sourced from PubChem (CID 168747189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).