4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide

C24H29N3O3S2 — CID 16547378

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide
SMILESCOCCN(CC(=O)Nc1cccc(C)c1C)C(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C24H29N3O3S2/c1-17-8-6-10-19(18(17)2)25-22(28)16-27(13-14-30-3)23(29)12-7-15-31-24-26-20-9-4-5-11-21(20)32-24/h4-6,8-11H,7,12-16H2,1-3H3,(H,25,28)
InChIKeyJDRAJOUNLDNNDU-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.90
Rot. Bonds11

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide (PubChem CID 16547378) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide
PubChem CID16547378
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide
SMILESCOCCN(CC(=O)Nc1cccc(C)c1C)C(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C24H29N3O3S2/c1-17-8-6-10-19(18(17)2)25-22(28)16-27(13-14-30-3)23(29)12-7-15-31-24-26-20-9-4-5-11-21(20)32-24/h4-6,8-11H,7,12-16H2,1-3H3,(H,25,28)
InChIKeyJDRAJOUNLDNNDU-UHFFFAOYSA-N
XLogP4.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 851293
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38797169
3-(1,3-benzothiazol-2-yl)-N-(2,3-dimethylphenyl)propanamide
CID 7964922
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9077691
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2535547
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide
CID 16550836
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide
CID 2466165
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide
CID 3117821

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide (CID 16547378) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide is COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide?
The InChIKey is JDRAJOUNLDNNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-17-8-6-10-19(18(17)2)25-22(28)16-27(13-14-30-3)23(29)12-7-15-31-24-26-20-9-4-5-11-21(20)32-24/h4-6,8-11H,7,12-16H2,1-3H3,(H,25,28).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide has a molecular weight of 471.65 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 16547378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).