2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide

C22H25ClN2O4S2 — CID 144557271

IUPAC2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide
SMILESCC(C)Oc1ccc(-c2ccc3nc(C(C)C(=O)NCCS(C)(=O)=O)sc3c2)cc1Cl
InChIInChI=1S/C22H25ClN2O4S2/c1-13(2)29-19-8-6-15(11-17(19)23)16-5-7-18-20(12-16)30-22(25-18)14(3)21(26)24-9-10-31(4,27)28/h5-8,11-14H,9-10H2,1-4H3,(H,24,26)
InChIKeyBKGAROPZJGOARX-UHFFFAOYSA-N
MW481.04 g/mol
LogP4.67
Rot. Bonds8

About 2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide

2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide (PubChem CID 144557271) has the molecular formula C22H25ClN2O4S2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide.

Molecular Properties

Compound Name2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide
PubChem CID144557271
Molecular FormulaC22H25ClN2O4S2
Molecular Weight481.04 g/mol
Exact Mass480.09
IUPAC Name2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide
SMILESCC(C)Oc1ccc(-c2ccc3nc(C(C)C(=O)NCCS(C)(=O)=O)sc3c2)cc1Cl
InChIInChI=1S/C22H25ClN2O4S2/c1-13(2)29-19-8-6-15(11-17(19)23)16-5-7-18-20(12-16)30-22(25-18)14(3)21(26)24-9-10-31(4,27)28/h5-8,11-14H,9-10H2,1-4H3,(H,24,26)
InChIKeyBKGAROPZJGOARX-UHFFFAOYSA-N
XLogP4.67
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 147887786
2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 19591228
2-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
CID 61455322
3-[(3-chloro-4-propan-2-yloxyphenyl)sulfamoyl]propanoic acid
CID 43715511
2-methylsulfonyl-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]-N-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]acetamide
CID 118226891
(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide
CID 79024527
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137394646
2-hydroxy-3-methyl-N-[[5-[methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]butanamide
CID 90057547
2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
CID 157372129
(2S)-2-(2,4-dichlorophenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2204293
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 2215184
N-(3-chloro-4-propan-2-yloxyphenyl)-2-methoxypropanamide
CID 47306002

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide?
The IUPAC name of 2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide (CID 144557271) is 2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide.
What is the SMILES notation for 2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide?
The canonical SMILES for 2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide is CC(C)Oc1ccc(-c2ccc3nc(C(C)C(=O)NCCS(C)(=O)=O)sc3c2)cc1Cl.
What is the InChIKey of 2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide?
The InChIKey is BKGAROPZJGOARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S2/c1-13(2)29-19-8-6-15(11-17(19)23)16-5-7-18-20(12-16)30-22(25-18)14(3)21(26)24-9-10-31(4,27)28/h5-8,11-14H,9-10H2,1-4H3,(H,24,26).
What are the key properties of 2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide?
2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide has a molecular weight of 481.04 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide is sourced from PubChem (CID 144557271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).