1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

C23H23N3O3S — CID 7016715

IUPAC1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCOc1ccc(-c2nc3sc4ccccc4n3c2C[NH+]2CCC(C(=O)[O-])CC2)cc1
InChIInChI=1S/C23H23N3O3S/c1-29-17-8-6-15(7-9-17)21-19(14-25-12-10-16(11-13-25)22(27)28)26-18-4-2-3-5-20(18)30-23(26)24-21/h2-9,16H,10-14H2,1H3,(H,27,28)
InChIKeyGYQBIVZJOKGJAX-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.77
Rot. Bonds5

About 1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7016715) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID7016715
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCOc1ccc(-c2nc3sc4ccccc4n3c2C[NH+]2CCC(C(=O)[O-])CC2)cc1
InChIInChI=1S/C23H23N3O3S/c1-29-17-8-6-15(7-9-17)21-19(14-25-12-10-16(11-13-25)22(27)28)26-18-4-2-3-5-20(18)30-23(26)24-21/h2-9,16H,10-14H2,1H3,(H,27,28)
InChIKeyGYQBIVZJOKGJAX-UHFFFAOYSA-N
XLogP1.77
TPSA71.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016718
1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidine-4-carboxylic acid
CID 2759641
1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016683
2-(4-ethoxyphenyl)-1-methylimidazo[2,1-b][1,3]benzothiazole
CID 19209596
4-(1-bromoimidazo[2,1-b][1,3]benzothiazol-2-yl)phenol
CID 12831516
1-[(5-methyl-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 39146524
1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7048381
(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
CID 6197804
2-methoxy-4-[1-(3-methoxypropylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenol
CID 53010642
4-[[6-methoxy-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42811623
1-[(2-tert-butyl-8-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 39146550
ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate
CID 12831515

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate (CID 7016715) is 1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate is COc1ccc(-c2nc3sc4ccccc4n3c2C[NH+]2CCC(C(=O)[O-])CC2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is GYQBIVZJOKGJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-17-8-6-15(7-9-17)21-19(14-25-12-10-16(11-13-25)22(27)28)26-18-4-2-3-5-20(18)30-23(26)24-21/h2-9,16H,10-14H2,1H3,(H,27,28).
What are the key properties of 1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate?
1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7016715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).