6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide

C32H26N6O3S2 — CID 25141954

IUPAC6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1CCCC1)c1ccccc1)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccsc4n3)cc2s1
InChIInChI=1S/C32H26N6O3S2/c39-28(23-11-5-4-10-22(23)25-19-38-16-17-42-32(38)35-25)33-21-12-13-24-26(18-21)43-30(34-24)29(40)36-27(20-8-2-1-3-9-20)31(41)37-14-6-7-15-37/h1-5,8-13,16-19,27H,6-7,14-15H2,(H,33,39)(H,36,40)/t27-/m0/s1
InChIKeyIIJSLQANQPXISM-MHZLTWQESA-N
MW606.73 g/mol
LogP6.02
Rot. Bonds7

About 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide

6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 25141954) has the molecular formula C32H26N6O3S2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID25141954
Molecular FormulaC32H26N6O3S2
Molecular Weight606.73 g/mol
Exact Mass606.15
IUPAC Name6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1CCCC1)c1ccccc1)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccsc4n3)cc2s1
InChIInChI=1S/C32H26N6O3S2/c39-28(23-11-5-4-10-22(23)25-19-38-16-17-42-32(38)35-25)33-21-12-13-24-26(18-21)43-30(34-24)29(40)36-27(20-8-2-1-3-9-20)31(41)37-14-6-7-15-37/h1-5,8-13,16-19,27H,6-7,14-15H2,(H,33,39)(H,36,40)/t27-/m0/s1
InChIKeyIIJSLQANQPXISM-MHZLTWQESA-N
XLogP6.02
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide (CID 25141954) is 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide is O=C(N[C@H](C(=O)N1CCCC1)c1ccccc1)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccsc4n3)cc2s1.
What is the InChIKey of 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is IIJSLQANQPXISM-MHZLTWQESA-N. The full InChI is InChI=1S/C32H26N6O3S2/c39-28(23-11-5-4-10-22(23)25-19-38-16-17-42-32(38)35-25)33-21-12-13-24-26(18-21)43-30(34-24)29(40)36-27(20-8-2-1-3-9-20)31(41)37-14-6-7-15-37/h1-5,8-13,16-19,27H,6-7,14-15H2,(H,33,39)(H,36,40)/t27-/m0/s1.
What are the key properties of 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide?
6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25141954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).