2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C24H26N4OS2 — CID 170717687

IUPAC2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCc1cccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCSCC4)ccc23)c1
InChIInChI=1S/C24H26N4OS2/c1-17-4-2-5-18(14-17)20-16-28-21-7-6-19(15-22(21)31-24(28)26-20)23(29)25-8-3-9-27-10-12-30-13-11-27/h2,4-7,14-16H,3,8-13H2,1H3,(H,25,29)
InChIKeyKLFYTMJUINNBEF-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.69
Rot. Bonds6

About 2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 170717687) has the molecular formula C24H26N4OS2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID170717687
Molecular FormulaC24H26N4OS2
Molecular Weight450.63 g/mol
Exact Mass450.15
IUPAC Name2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCc1cccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCSCC4)ccc23)c1
InChIInChI=1S/C24H26N4OS2/c1-17-4-2-5-18(14-17)20-16-28-21-7-6-19(15-22(21)31-24(28)26-20)23(29)25-8-3-9-27-10-12-30-13-11-27/h2,4-7,14-16H,3,8-13H2,1H3,(H,25,29)
InChIKeyKLFYTMJUINNBEF-UHFFFAOYSA-N
XLogP4.69
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 170717687) is 2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is Cc1cccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCSCC4)ccc23)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is KLFYTMJUINNBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS2/c1-17-4-2-5-18(14-17)20-16-28-21-7-6-19(15-22(21)31-24(28)26-20)23(29)25-8-3-9-27-10-12-30-13-11-27/h2,4-7,14-16H,3,8-13H2,1H3,(H,25,29).
What are the key properties of 2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 170717687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).