butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate

C24H23N3O3S — CID 19164146

IUPACbutyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1
InChIInChI=1S/C24H23N3O3S/c1-3-4-14-30-23(29)18-10-12-19(13-11-18)25-22(28)21-16(2)27-15-20(26-24(27)31-21)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,25,28)
InChIKeyQHJMXEYHUPAJBV-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.58
Rot. Bonds7

About butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate

butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate (PubChem CID 19164146) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate
PubChem CID19164146
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Namebutyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1
InChIInChI=1S/C24H23N3O3S/c1-3-4-14-30-23(29)18-10-12-19(13-11-18)25-22(28)21-16(2)27-15-20(26-24(27)31-21)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,25,28)
InChIKeyQHJMXEYHUPAJBV-UHFFFAOYSA-N
XLogP5.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.58
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 butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate (CID 19164146) is butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1.
What is the InChIKey of butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate?
The InChIKey is QHJMXEYHUPAJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-3-4-14-30-23(29)18-10-12-19(13-11-18)25-22(28)21-16(2)27-15-20(26-24(27)31-21)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,25,28).
What are the key properties of butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate?
butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate has a molecular weight of 433.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 19164146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).