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

C18H13N3O3S — CID 164571923

IUPAC2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C18H13N3O3S/c1-19-16(22)11-4-2-10(3-5-11)13-9-21-14-7-6-12(17(23)24)8-15(14)25-18(21)20-13/h2-9H,1H3,(H,19,22)(H,23,24)
InChIKeyKSBDUASJNDWGFY-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.27
Rot. Bonds3

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

2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 164571923) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID164571923
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C18H13N3O3S/c1-19-16(22)11-4-2-10(3-5-11)13-9-21-14-7-6-12(17(23)24)8-15(14)25-18(21)20-13/h2-9H,1H3,(H,19,22)(H,23,24)
InChIKeyKSBDUASJNDWGFY-UHFFFAOYSA-N
XLogP3.27
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 20886950
2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571788
N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167163435
N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167691694
2-[4-(methylcarbamoyl)phenyl]-N-(1-propylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571980
4-[6-(5-hydroxy-3-methylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167681354
N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167163411
2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571678
2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571656
4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167532679
4-[6-[3-(3-hydroxycyclobutyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167666013
N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167625188

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (CID 164571923) is 2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)cc1.
What is the InChIKey of 2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is KSBDUASJNDWGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-19-16(22)11-4-2-10(3-5-11)13-9-21-14-7-6-12(17(23)24)8-15(14)25-18(21)20-13/h2-9H,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 351.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 164571923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).