sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate

C22H16NNaO3S2 — CID 58342191

IUPACsodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate
SMILESCc1ccc2nc(-c3ccc(/C=C/c4ccc(S(=O)(=O)[O-])cc4)cc3)sc2c1.[Na+]
InChIInChI=1S/C22H17NO3S2.Na/c1-15-2-13-20-21(14-15)27-22(23-20)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)28(24,25)26;/h2-14H,1H3,(H,24,25,26);/q;+1/p-1/b4-3+;
InChIKeyBWZPXBUKOMGPKL-BJILWQEISA-M
MW429.50 g/mol
LogP2.35
Rot. Bonds4

About sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate

sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate (PubChem CID 58342191) has the molecular formula C22H16NNaO3S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate
PubChem CID58342191
Molecular FormulaC22H16NNaO3S2
Molecular Weight429.50 g/mol
Exact Mass429.05
IUPAC Namesodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate
SMILESCc1ccc2nc(-c3ccc(/C=C/c4ccc(S(=O)(=O)[O-])cc4)cc3)sc2c1.[Na+]
InChIInChI=1S/C22H17NO3S2.Na/c1-15-2-13-20-21(14-15)27-22(23-20)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)28(24,25)26;/h2-14H,1H3,(H,24,25,26);/q;+1/p-1/b4-3+;
InChIKeyBWZPXBUKOMGPKL-BJILWQEISA-M
XLogP2.35
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056
N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline
CID 25212461
3-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
CID 67238148
3-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenol
CID 58342006
1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one
CID 58342169
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenyl]methanimine
CID 2197901
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-[4-[(E)-2-[4-methoxy-3-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-methyl-1,3-benzothiazole
CID 58342050
disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate
CID 136632963
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
CID 164804574
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 1371086

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate (CID 58342191) is sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate is Cc1ccc2nc(-c3ccc(/C=C/c4ccc(S(=O)(=O)[O-])cc4)cc3)sc2c1.[Na+].
What is the InChIKey of sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate?
The InChIKey is BWZPXBUKOMGPKL-BJILWQEISA-M. The full InChI is InChI=1S/C22H17NO3S2.Na/c1-15-2-13-20-21(14-15)27-22(23-20)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)28(24,25)26;/h2-14H,1H3,(H,24,25,26);/q;+1/p-1/b4-3+;.
What are the key properties of sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate?
sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate has a molecular weight of 429.50 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 58342191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).