2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

C25H17Cl2N3O3S2 — CID 3320099

IUPAC2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESCc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C25H17Cl2N3O3S2/c1-13-22(24(31)30-25-29-20-10-8-15(35(2,32)33)12-21(20)34-25)17-5-3-4-6-19(17)28-23(13)16-9-7-14(26)11-18(16)27/h3-12H,1-2H3,(H,29,30,31)
InChIKeyCOZCFVDEDNDTIQ-UHFFFAOYSA-N
MW542.47 g/mol
LogP6.78
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (PubChem CID 3320099) has the molecular formula C25H17Cl2N3O3S2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
PubChem CID3320099
Molecular FormulaC25H17Cl2N3O3S2
Molecular Weight542.47 g/mol
Exact Mass541.01
IUPAC Name2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESCc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C25H17Cl2N3O3S2/c1-13-22(24(31)30-25-29-20-10-8-15(35(2,32)33)12-21(20)34-25)17-5-3-4-6-19(17)28-23(13)16-9-7-14(26)11-18(16)27/h3-12H,1-2H3,(H,29,30,31)
InChIKeyCOZCFVDEDNDTIQ-UHFFFAOYSA-N
XLogP6.78
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 3292956
2-(2,4-dichlorophenyl)-3-methyl-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 4108554
2-(2,4-dichlorophenyl)-3-methyl-N-(6-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3498763
2-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 2259444
2-(2,4-dichlorophenyl)-3-methyl-N-(2-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3662094
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
2,5-dichloro-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 5082587
2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2120385
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062
dimethyl 2-[[2-(2,4-dichlorophenyl)-3-methylquinoline-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 4124559
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 2971235
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (CID 3320099) is 2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is COZCFVDEDNDTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O3S2/c1-13-22(24(31)30-25-29-20-10-8-15(35(2,32)33)12-21(20)34-25)17-5-3-4-6-19(17)28-23(13)16-9-7-14(26)11-18(16)27/h3-12H,1-2H3,(H,29,30,31).
What are the key properties of 2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 542.47 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 3320099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).