2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid

C22H21N3O4S — CID 22634485

IUPAC2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)C3CC3(C)C(=O)O)sc2c1
InChIInChI=1S/C22H21N3O4S/c1-11-5-4-6-12(2)17(11)24-18(26)13-7-8-15-16(9-13)30-21(23-15)25-19(27)14-10-22(14,3)20(28)29/h4-9,14H,10H2,1-3H3,(H,24,26)(H,28,29)(H,23,25,27)
InChIKeyZMFPGJONNQPHBM-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.21
Rot. Bonds5

About 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid

2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid (PubChem CID 22634485) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
PubChem CID22634485
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)C3CC3(C)C(=O)O)sc2c1
InChIInChI=1S/C22H21N3O4S/c1-11-5-4-6-12(2)17(11)24-18(26)13-7-8-15-16(9-13)30-21(23-15)25-19(27)14-10-22(14,3)20(28)29/h4-9,14H,10H2,1-3H3,(H,24,26)(H,28,29)(H,23,25,27)
InChIKeyZMFPGJONNQPHBM-UHFFFAOYSA-N
XLogP4.21
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 54133327
N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
CID 22634155
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide
CID 22634317
N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634300
2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 4609257
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446
2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634533
2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634534
N-(2-chloro-6-methylphenyl)-2-[[(1S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 56984772
N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
CID 22634194
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634333

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid (CID 22634485) is 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid is Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)C3CC3(C)C(=O)O)sc2c1.
What is the InChIKey of 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid?
The InChIKey is ZMFPGJONNQPHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-11-5-4-6-12(2)17(11)24-18(26)13-7-8-15-16(9-13)30-21(23-15)25-19(27)14-10-22(14,3)20(28)29/h4-9,14H,10H2,1-3H3,(H,24,26)(H,28,29)(H,23,25,27).
What are the key properties of 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid?
2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22634485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).