N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide

C24H20ClFN4O2S — CID 22634170

IUPACN-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCc3cccc(F)c3)sc2c1
InChIInChI=1S/C24H20ClFN4O2S/c1-14-4-2-7-18(25)21(14)29-22(31)16-8-9-19-20(13-16)33-24(28-19)30-23(32)27-11-10-15-5-3-6-17(26)12-15/h2-9,12-13H,10-11H2,1H3,(H,29,31)(H2,27,28,30,32)
InChIKeyJROPJQWCMXDQJO-UHFFFAOYSA-N
MW482.97 g/mol
LogP6.01
Rot. Bonds6

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

N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 22634170) has the molecular formula C24H20ClFN4O2S and a molecular weight of 482.97 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
PubChem CID22634170
Molecular FormulaC24H20ClFN4O2S
Molecular Weight482.97 g/mol
Exact Mass482.10
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCc3cccc(F)c3)sc2c1
InChIInChI=1S/C24H20ClFN4O2S/c1-14-4-2-7-18(25)21(14)29-22(31)16-8-9-19-20(13-16)33-24(28-19)30-23(32)27-11-10-15-5-3-6-17(26)12-15/h2-9,12-13H,10-11H2,1H3,(H,29,31)(H2,27,28,30,32)
InChIKeyJROPJQWCMXDQJO-UHFFFAOYSA-N
XLogP6.01
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634251
N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634420
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446
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
N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
CID 22634194
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
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-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634136
1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 41435752
N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
CID 22634155

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide (CID 22634170) is N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCc3cccc(F)c3)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is JROPJQWCMXDQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2S/c1-14-4-2-7-18(25)21(14)29-22(31)16-8-9-19-20(13-16)33-24(28-19)30-23(32)27-11-10-15-5-3-6-17(26)12-15/h2-9,12-13H,10-11H2,1H3,(H,29,31)(H2,27,28,30,32).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 6.01, 6 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-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).