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

C24H21ClN4O2S — CID 22634446

IUPACN-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
SMILESCc1ccccc1CNC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1
InChIInChI=1S/C24H21ClN4O2S/c1-14-6-3-4-8-17(14)13-26-23(31)29-24-27-19-11-10-16(12-20(19)32-24)22(30)28-21-15(2)7-5-9-18(21)25/h3-12H,13H2,1-2H3,(H,28,30)(H2,26,27,29,31)
InChIKeyHIXYICPPFDLZST-UHFFFAOYSA-N
MW464.98 g/mol
LogP6.14
Rot. Bonds5

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

N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 22634446) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
PubChem CID22634446
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
SMILESCc1ccccc1CNC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1
InChIInChI=1S/C24H21ClN4O2S/c1-14-6-3-4-8-17(14)13-26-23(31)29-24-27-19-11-10-16(12-20(19)32-24)22(30)28-21-15(2)7-5-9-18(21)25/h3-12H,13H2,1-2H3,(H,28,30)(H2,26,27,29,31)
InChIKeyHIXYICPPFDLZST-UHFFFAOYSA-N
XLogP6.14
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 56.14
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
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-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634420
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-[[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
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
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide (CID 22634446) is N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide is Cc1ccccc1CNC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is HIXYICPPFDLZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-14-6-3-4-8-17(14)13-26-23(31)29-24-27-19-11-10-16(12-20(19)32-24)22(30)28-21-15(2)7-5-9-18(21)25/h3-12H,13H2,1-2H3,(H,28,30)(H2,26,27,29,31).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 464.98 g/mol, XLogP of 6.14, 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-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).