N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C21H24N2O4S — CID 133220228

IUPACN-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCc1cc(C)c(C(C)NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1C
InChIInChI=1S/C21H24N2O4S/c1-13-11-15(3)18(12-14(13)2)16(4)22-20(24)9-10-23-21(25)17-7-5-6-8-19(17)28(23,26)27/h5-8,11-12,16H,9-10H2,1-4H3,(H,22,24)
InChIKeyDFTWFCDQAJCTPE-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.02
Rot. Bonds5

About N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 133220228) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID133220228
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCc1cc(C)c(C(C)NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1C
InChIInChI=1S/C21H24N2O4S/c1-13-11-15(3)18(12-14(13)2)16(4)22-20(24)9-10-23-21(25)17-7-5-6-8-19(17)28(23,26)27/h5-8,11-12,16H,9-10H2,1-4H3,(H,22,24)
InChIKeyDFTWFCDQAJCTPE-UHFFFAOYSA-N
XLogP3.02
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 133230741
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 94020028
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 71296828
N-[1-(4-methylphenyl)propyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132661233
N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 135787666
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
(2S)-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100668570
N-[3-(2-oxo-1-pyridinyl)propyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 119072889
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
3-benzylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 133220086

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 133220228) is N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is Cc1cc(C)c(C(C)NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1C.
What is the InChIKey of N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is DFTWFCDQAJCTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13-11-15(3)18(12-14(13)2)16(4)22-20(24)9-10-23-21(25)17-7-5-6-8-19(17)28(23,26)27/h5-8,11-12,16H,9-10H2,1-4H3,(H,22,24).
What are the key properties of N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 400.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4,5-trimethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 133220228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).