N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide

C23H17ClF2N4O2S — CID 22634420

IUPACN-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCc3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C23H17ClF2N4O2S/c1-12-3-2-4-15(24)20(12)29-21(31)14-6-8-18-19(10-14)33-23(28-18)30-22(32)27-11-13-5-7-16(25)17(26)9-13/h2-10H,11H2,1H3,(H,29,31)(H2,27,28,30,32)
InChIKeyUNEATOMFOKMCKZ-UHFFFAOYSA-N
MW486.93 g/mol
LogP6.11
Rot. Bonds5

About N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 22634420) has the molecular formula C23H17ClF2N4O2S and a molecular weight of 486.93 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
PubChem CID22634420
Molecular FormulaC23H17ClF2N4O2S
Molecular Weight486.93 g/mol
Exact Mass486.07
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCc3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C23H17ClF2N4O2S/c1-12-3-2-4-15(24)20(12)29-21(31)14-6-8-18-19(10-14)33-23(28-18)30-22(32)27-11-13-5-7-16(25)17(26)9-13/h2-10H,11H2,1H3,(H,29,31)(H2,27,28,30,32)
InChIKeyUNEATOMFOKMCKZ-UHFFFAOYSA-N
XLogP6.11
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634519
methyl 4-[[[6-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoate
CID 54500440
2-[(2-chloro-4-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634251
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446
N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634170
N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
CID 22634194
N-(2-chloro-6-methylphenyl)-2-[[(1S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 56984772
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-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080688
N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634136
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 54133327

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide (CID 22634420) is N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCc3ccc(F)c(F)c3)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is UNEATOMFOKMCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O2S/c1-12-3-2-4-15(24)20(12)29-21(31)14-6-8-18-19(10-14)33-23(28-18)30-22(32)27-11-13-5-7-16(25)17(26)9-13/h2-10H,11H2,1H3,(H,29,31)(H2,27,28,30,32).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 486.93 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).