ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide

C25H26BrN3O2S — CID 10697084

IUPACethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide
SMILESC#CC[n+]1c(/C=C/c2ccc(N3CCN(C(=O)OCC)CC3)cc2)sc2ccccc21.[Br-]
InChIInChI=1S/C25H26N3O2S.BrH/c1-3-15-28-22-7-5-6-8-23(22)31-24(28)14-11-20-9-12-21(13-10-20)26-16-18-27(19-17-26)25(29)30-4-2;/h1,5-14H,4,15-19H2,2H3;1H/q+1;/p-1
InChIKeyKETLJRZOBWVZSB-UHFFFAOYSA-M
MW512.47 g/mol
LogP1.27
Rot. Bonds5

About ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide

ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide (PubChem CID 10697084) has the molecular formula C25H26BrN3O2S and a molecular weight of 512.47 g/mol. Its IUPAC name is ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide
PubChem CID10697084
Molecular FormulaC25H26BrN3O2S
Molecular Weight512.47 g/mol
Exact Mass511.09
IUPAC Nameethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide
SMILESC#CC[n+]1c(/C=C/c2ccc(N3CCN(C(=O)OCC)CC3)cc2)sc2ccccc21.[Br-]
InChIInChI=1S/C25H26N3O2S.BrH/c1-3-15-28-22-7-5-6-8-23(22)31-24(28)14-11-20-9-12-21(13-10-20)26-16-18-27(19-17-26)25(29)30-4-2;/h1,5-14H,4,15-19H2,2H3;1H/q+1;/p-1
InChIKeyKETLJRZOBWVZSB-UHFFFAOYSA-M
XLogP1.27
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide with MolForge

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Related Compounds

2-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
CID 10575053
2-[(E)-2-[4-(azepan-1-yl)phenyl]ethenyl]-3-prop-2-ynyl-1,3-benzothiazol-3-ium
CID 10813553
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
heptyl 2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]acetate
CID 5142889
propan-2-yl 2-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]acetate bromide
CID 14069439
propyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 69479549
1,3-benzothiazol-2-ylmethyl 4-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
CID 74380615
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide?
The IUPAC name of ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide (CID 10697084) is ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide.
What is the SMILES notation for ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide?
The canonical SMILES for ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide is C#CC[n+]1c(/C=C/c2ccc(N3CCN(C(=O)OCC)CC3)cc2)sc2ccccc21.[Br-].
What is the InChIKey of ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide?
The InChIKey is KETLJRZOBWVZSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26N3O2S.BrH/c1-3-15-28-22-7-5-6-8-23(22)31-24(28)14-11-20-9-12-21(13-10-20)26-16-18-27(19-17-26)25(29)30-4-2;/h1,5-14H,4,15-19H2,2H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide?
ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide has a molecular weight of 512.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate bromide is sourced from PubChem (CID 10697084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).