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

C24H20ClN3O2S — CID 22634197

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1ccccc1CC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1
InChIInChI=1S/C24H20ClN3O2S/c1-14-6-3-4-8-16(14)13-21(29)27-24-26-19-11-10-17(12-20(19)31-24)23(30)28-22-15(2)7-5-9-18(22)25/h3-12H,13H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyKXGNMEUQPMKTNL-UHFFFAOYSA-N
MW449.96 g/mol
LogP6.00
Rot. Bonds5

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

N-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 22634197) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID22634197
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1ccccc1CC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1
InChIInChI=1S/C24H20ClN3O2S/c1-14-6-3-4-8-16(14)13-21(29)27-24-26-19-11-10-17(12-20(19)31-24)23(30)28-22-15(2)7-5-9-18(22)25/h3-12H,13H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyKXGNMEUQPMKTNL-UHFFFAOYSA-N
XLogP6.00
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide (CID 22634197) is N-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide is Cc1ccccc1CC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is KXGNMEUQPMKTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-14-6-3-4-8-16(14)13-21(29)27-24-26-19-11-10-17(12-20(19)31-24)23(30)28-22-15(2)7-5-9-18(22)25/h3-12H,13H2,1-2H3,(H,28,30)(H,26,27,29).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 6.00, 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-(2-methylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).