N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide

C22H24ClN3O2SSi — CID 22634155

IUPACN-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3[Si](C)(C)C)sc2c1
InChIInChI=1S/C22H24ClN3O2SSi/c1-12-6-5-7-15(23)19(12)25-20(27)13-8-9-16-17(10-13)29-22(24-16)26-21(28)14-11-18(14)30(2,3)4/h5-10,14,18H,11H2,1-4H3,(H,25,27)(H,24,26,28)
InChIKeyNEBKGBDWGVHRGS-UHFFFAOYSA-N
MW458.06 g/mol
LogP6.18
Rot. Bonds5

About N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 22634155) has the molecular formula C22H24ClN3O2SSi and a molecular weight of 458.06 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
PubChem CID22634155
Molecular FormulaC22H24ClN3O2SSi
Molecular Weight458.06 g/mol
Exact Mass457.10
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3[Si](C)(C)C)sc2c1
InChIInChI=1S/C22H24ClN3O2SSi/c1-12-6-5-7-15(23)19(12)25-20(27)13-8-9-16-17(10-13)29-22(24-16)26-21(28)14-11-18(14)30(2,3)4/h5-10,14,18H,11H2,1-4H3,(H,25,27)(H,24,26,28)
InChIKeyNEBKGBDWGVHRGS-UHFFFAOYSA-N
XLogP6.18
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.06
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
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-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634300
2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634533
N-(2-chloro-6-methylphenyl)-2-[[(1S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 56984772
2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 4609257
N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
CID 22634194
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446
N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634136
2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
CID 22634485
2-[(2-chloro-4-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634251
methyl 4-[[[6-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoate
CID 54500440

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide (CID 22634155) is N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3[Si](C)(C)C)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is NEBKGBDWGVHRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2SSi/c1-12-6-5-7-15(23)19(12)25-20(27)13-8-9-16-17(10-13)29-22(24-16)26-21(28)14-11-18(14)30(2,3)4/h5-10,14,18H,11H2,1-4H3,(H,25,27)(H,24,26,28).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 458.06 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).