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

C17H19N4NaO3S3 — CID 168747184

IUPACsodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate
SMILESCC(C)CCc1cc2sc(/N=N/c3ccc(NCS(=O)(=O)[O-])cc3)nc2s1.[Na+]
InChIInChI=1S/C17H20N4O3S3.Na/c1-11(2)3-8-14-9-15-16(25-14)19-17(26-15)21-20-13-6-4-12(5-7-13)18-10-27(22,23)24;/h4-7,9,11,18H,3,8,10H2,1-2H3,(H,22,23,24);/q;+1/p-1/b21-20+;
InChIKeyFKHQECCDVIJYLU-ANVLNOONSA-M
MW446.56 g/mol
LogP2.28
Rot. Bonds8

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

sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate (PubChem CID 168747184) has the molecular formula C17H19N4NaO3S3 and a molecular weight of 446.56 g/mol. Its IUPAC name is sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate.

Molecular Properties

Compound Namesodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate
PubChem CID168747184
Molecular FormulaC17H19N4NaO3S3
Molecular Weight446.56 g/mol
Exact Mass446.05
IUPAC Namesodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate
SMILESCC(C)CCc1cc2sc(/N=N/c3ccc(NCS(=O)(=O)[O-])cc3)nc2s1.[Na+]
InChIInChI=1S/C17H20N4O3S3.Na/c1-11(2)3-8-14-9-15-16(25-14)19-17(26-15)21-20-13-6-4-12(5-7-13)18-10-27(22,23)24;/h4-7,9,11,18H,3,8,10H2,1-2H3,(H,22,23,24);/q;+1/p-1/b21-20+;
InChIKeyFKHQECCDVIJYLU-ANVLNOONSA-M
XLogP2.28
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.28
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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Related Compounds

sodium [4-[[5-(3,5,5-trimethylhexyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate
CID 168747189
[4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonic acid
CID 130352327
N-ethyl-4-([1,3]thiazolo[5,4-c]pyridin-2-yldiazenyl)aniline
CID 86249746
2-[4-[[2-[[4-(ethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 167346497
disodium;anilinomethanesulfonate;4-[(4-butylphenyl)diazenyl]aniline;4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]aniline;[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]anilino]methanesulfonate;(4-butylphenyl)-[4-[(4-propylphenyl)diazenyl]phenyl]diazene
CID 162056695
sodium (4-chloroanilino)methanesulfonate
CID 23681854
sodium (4-phenyldiazenylanilino)methanesulfonic acid
CID 54606161
4-[[5-[[4-[2-[diethyl(propan-2-yl)silyl]oxyethyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-dimethylaniline
CID 170542709
4-[[5-[[4-[2-[diethyl(propan-2-yl)silyl]oxyethyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline
CID 170542713
[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]methanol
CID 170542659
N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(ethylamino)phenyl]diazenyl]benzenesulfonamide
CID 71495448
disodium;anilinomethanesulfonate;4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline;4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline;[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]anilino]methanesulfonate;3-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-1-ol
CID 159811386

Frequently Asked Questions

What is the IUPAC name of sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate?
The IUPAC name of sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate (CID 168747184) is sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate.
What is the SMILES notation for sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate?
The canonical SMILES for sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate is CC(C)CCc1cc2sc(/N=N/c3ccc(NCS(=O)(=O)[O-])cc3)nc2s1.[Na+].
What is the InChIKey of sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate?
The InChIKey is FKHQECCDVIJYLU-ANVLNOONSA-M. The full InChI is InChI=1S/C17H20N4O3S3.Na/c1-11(2)3-8-14-9-15-16(25-14)19-17(26-15)21-20-13-6-4-12(5-7-13)18-10-27(22,23)24;/h4-7,9,11,18H,3,8,10H2,1-2H3,(H,22,23,24);/q;+1/p-1/b21-20+;.
What are the key properties of sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate?
sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate has a molecular weight of 446.56 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[[5-(3-methylbutyl)thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]anilino]methanesulfonate is sourced from PubChem (CID 168747184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).