benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate

C29H20N4O3S — CID 59820173

IUPACbenzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(NC(=O)c3ccccc3-c3cn4ccsc4n3)ccc2c1
InChIInChI=1S/C29H20N4O3S/c34-27(23-9-5-4-8-22(23)25-17-33-14-15-37-29(33)31-25)32-26-13-11-20-16-21(10-12-24(20)30-26)28(35)36-18-19-6-2-1-3-7-19/h1-17H,18H2,(H,30,32,34)
InChIKeyVWOBNNCOKZFCIG-UHFFFAOYSA-N
MW504.57 g/mol
LogP6.22
Rot. Bonds6

About benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate

benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate (PubChem CID 59820173) has the molecular formula C29H20N4O3S and a molecular weight of 504.57 g/mol. Its IUPAC name is benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate
PubChem CID59820173
Molecular FormulaC29H20N4O3S
Molecular Weight504.57 g/mol
Exact Mass504.13
IUPAC Namebenzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(NC(=O)c3ccccc3-c3cn4ccsc4n3)ccc2c1
InChIInChI=1S/C29H20N4O3S/c34-27(23-9-5-4-8-22(23)25-17-33-14-15-37-29(33)31-25)32-26-13-11-20-16-21(10-12-24(20)30-26)28(35)36-18-19-6-2-1-3-7-19/h1-17H,18H2,(H,30,32,34)
InChIKeyVWOBNNCOKZFCIG-UHFFFAOYSA-N
XLogP6.22
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate?
The IUPAC name of benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate (CID 59820173) is benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate.
What is the SMILES notation for benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate?
The canonical SMILES for benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate is O=C(OCc1ccccc1)c1ccc2nc(NC(=O)c3ccccc3-c3cn4ccsc4n3)ccc2c1.
What is the InChIKey of benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate?
The InChIKey is VWOBNNCOKZFCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O3S/c34-27(23-9-5-4-8-22(23)25-17-33-14-15-37-29(33)31-25)32-26-13-11-20-16-21(10-12-24(20)30-26)28(35)36-18-19-6-2-1-3-7-19/h1-17H,18H2,(H,30,32,34).
What are the key properties of benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate?
benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]quinoline-6-carboxylate is sourced from PubChem (CID 59820173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).