1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid

C27H38N2O6S — CID 67597292

IUPAC1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid
SMILESC=CCN(C)CCCCCCOC(c1nsc2ccccc12)C(O)C=C(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H34N2O2S.C4H4O4/c1-5-14-25(4)15-10-6-7-11-16-27-23(20(26)17-18(2)3)22-19-12-8-9-13-21(19)28-24-22;5-3(6)1-2-4(7)8/h5,8-9,12-13,17,20,23,26H,1,6-7,10-11,14-16H2,2-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYYIIYGRAGLAHNZ-WLHGVMLRSA-N
MW518.68 g/mol
LogP5.07
Rot. Bonds15

About 1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid

1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid (PubChem CID 67597292) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid
PubChem CID67597292
Molecular FormulaC27H38N2O6S
Molecular Weight518.68 g/mol
Exact Mass518.25
IUPAC Name1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid
SMILESC=CCN(C)CCCCCCOC(c1nsc2ccccc12)C(O)C=C(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H34N2O2S.C4H4O4/c1-5-14-25(4)15-10-6-7-11-16-27-23(20(26)17-18(2)3)22-19-12-8-9-13-21(19)28-24-22;5-3(6)1-2-4(7)8/h5,8-9,12-13,17,20,23,26H,1,6-7,10-11,14-16H2,2-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYYIIYGRAGLAHNZ-WLHGVMLRSA-N
XLogP5.07
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid?
The IUPAC name of 1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid (CID 67597292) is 1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid is C=CCN(C)CCCCCCOC(c1nsc2ccccc12)C(O)C=C(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid?
The InChIKey is YYIIYGRAGLAHNZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H34N2O2S.C4H4O4/c1-5-14-25(4)15-10-6-7-11-16-27-23(20(26)17-18(2)3)22-19-12-8-9-13-21(19)28-24-22;5-3(6)1-2-4(7)8/h5,8-9,12-13,17,20,23,26H,1,6-7,10-11,14-16H2,2-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid?
1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid has a molecular weight of 518.68 g/mol, XLogP of 5.07, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-3-yl)-4-methyl-1-[6-[methyl(prop-2-enyl)amino]hexoxy]pent-3-en-2-ol;(E)-but-2-enedioic acid is sourced from PubChem (CID 67597292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).