[3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate

C27H27N3O5S2 — CID 90340211

IUPAC[3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate
SMILESCNc1ccc(/C=C/C=C/c2nc3ccc(OC(CO)COS(=O)(=O)c4ccc(C)cc4)cc3s2)cn1
InChIInChI=1S/C27H27N3O5S2/c1-19-7-11-23(12-8-19)37(32,33)34-18-22(17-31)35-21-10-13-24-25(15-21)36-27(30-24)6-4-3-5-20-9-14-26(28-2)29-16-20/h3-16,22,31H,17-18H2,1-2H3,(H,28,29)/b5-3+,6-4+
InChIKeyRVAGKBHXUNWDIF-GGWOSOGESA-N
MW537.66 g/mol
LogP4.91
Rot. Bonds11

About [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate

[3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate (PubChem CID 90340211) has the molecular formula C27H27N3O5S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate
PubChem CID90340211
Molecular FormulaC27H27N3O5S2
Molecular Weight537.66 g/mol
Exact Mass537.14
IUPAC Name[3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate
SMILESCNc1ccc(/C=C/C=C/c2nc3ccc(OC(CO)COS(=O)(=O)c4ccc(C)cc4)cc3s2)cn1
InChIInChI=1S/C27H27N3O5S2/c1-19-7-11-23(12-8-19)37(32,33)34-18-22(17-31)35-21-10-13-24-25(15-21)36-27(30-24)6-4-3-5-20-9-14-26(28-2)29-16-20/h3-16,22,31H,17-18H2,1-2H3,(H,28,29)/b5-3+,6-4+
InChIKeyRVAGKBHXUNWDIF-GGWOSOGESA-N
XLogP4.91
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[3-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propoxy] thiohypoiodite
CID 144649868
1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 155583093
[3-hydroxy-2-[[2-[(E)-2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethenyl]-1,3-benzoxazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate
CID 24999809
[3-[[2-[4-[(E)-2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
CID 153405866
[2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate
CID 169159833
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
CID 170501642
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058
2-[2-[2-[[6-[(E)-2-[4-[6-(2-methoxyethoxymethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]naphthalen-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 153405880
2-[2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 11656939
2,3-bis(4-methylphenoxy)propan-1-ol
CID 3031029

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate (CID 90340211) is [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate is CNc1ccc(/C=C/C=C/c2nc3ccc(OC(CO)COS(=O)(=O)c4ccc(C)cc4)cc3s2)cn1.
What is the InChIKey of [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate?
The InChIKey is RVAGKBHXUNWDIF-GGWOSOGESA-N. The full InChI is InChI=1S/C27H27N3O5S2/c1-19-7-11-23(12-8-19)37(32,33)34-18-22(17-31)35-21-10-13-24-25(15-21)36-27(30-24)6-4-3-5-20-9-14-26(28-2)29-16-20/h3-16,22,31H,17-18H2,1-2H3,(H,28,29)/b5-3+,6-4+.
What are the key properties of [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate?
[3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate has a molecular weight of 537.66 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[2-[(1E,3E)-4-[6-(methylamino)-3-pyridinyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90340211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).