2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

C21H19N3O3S — CID 170717544

IUPAC2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCCCC(NC=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C21H19N3O3S/c1-2-3-16(22-12-25)13-4-6-14(7-5-13)17-11-24-18-9-8-15(20(26)27)10-19(18)28-21(24)23-17/h4-12,16H,2-3H2,1H3,(H,22,25)(H,26,27)
InChIKeyLJEIQLAABCLGIL-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.50
Rot. Bonds7

About 2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 170717544) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID170717544
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCCCC(NC=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C21H19N3O3S/c1-2-3-16(22-12-25)13-4-6-14(7-5-13)17-11-24-18-9-8-15(20(26)27)10-19(18)28-21(24)23-17/h4-12,16H,2-3H2,1H3,(H,22,25)(H,26,27)
InChIKeyLJEIQLAABCLGIL-UHFFFAOYSA-N
XLogP4.50
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923
2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 20886950
2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571656
N-ethyl-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523510
N-butan-2-yl-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523757
5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167676080
2-[2-(4-aminophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]butanoic acid
CID 66592978
N-butan-2-yl-2-(4-ethoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523809
2-[4-(methylcarbamoyl)phenyl]-N-(1-propylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571980
2-(4-ethoxyphenyl)-N-(2-phenylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523820
4-[6-(5-hydroxy-3-methylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167681354
2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571678

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (CID 170717544) is 2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is CCCC(NC=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)cc1.
What is the InChIKey of 2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is LJEIQLAABCLGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-2-3-16(22-12-25)13-4-6-14(7-5-13)17-11-24-18-9-8-15(20(26)27)10-19(18)28-21(24)23-17/h4-12,16H,2-3H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 393.47 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-formamidobutyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 170717544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).