N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide

C21H21N3O2S2 — CID 18089616

IUPACN-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(N(C(=O)CN2CCSC2=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-14(2)15-7-9-16(10-8-15)24(19(25)13-23-11-12-27-21(23)26)20-22-17-5-3-4-6-18(17)28-20/h3-10,14H,11-13H2,1-2H3
InChIKeyFLNQYUCVGCCPNQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.25
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 18089616) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID18089616
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(N(C(=O)CN2CCSC2=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-14(2)15-7-9-16(10-8-15)24(19(25)13-23-11-12-27-21(23)26)20-22-17-5-3-4-6-18(17)28-20/h3-10,14H,11-13H2,1-2H3
InChIKeyFLNQYUCVGCCPNQ-UHFFFAOYSA-N
XLogP5.25
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 36666425
N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 24505875
N-(1,3-benzothiazol-2-yl)-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 2354057
N-(1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 2461820
N-(1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 24603324
N-(1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 16561075
N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 9108899
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-3,3-diphenylpropanamide
CID 2477898
1-acetyl-N-(1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 9166952
N-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)-2-methylpropanamide
CID 9208855
N-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 2467124
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide
CID 2491302

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 18089616) is N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(N(C(=O)CN2CCSC2=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is FLNQYUCVGCCPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-14(2)15-7-9-16(10-8-15)24(19(25)13-23-11-12-27-21(23)26)20-22-17-5-3-4-6-18(17)28-20/h3-10,14H,11-13H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 411.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 18089616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).