2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C21H23N3O3S2 — CID 55434276

IUPAC2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H23N3O3S2/c1-14(21(25)24(2)17-10-11-29(26,27)13-17)22-16-7-5-6-15(12-16)20-23-18-8-3-4-9-19(18)28-20/h3-9,12,14,17,22H,10-11,13H2,1-2H3
InChIKeySDJQGQSHHGGSIR-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.41
Rot. Bonds5

About 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 55434276) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID55434276
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H23N3O3S2/c1-14(21(25)24(2)17-10-11-29(26,27)13-17)22-16-7-5-6-15(12-16)20-23-18-8-3-4-9-19(18)28-20/h3-9,12,14,17,22H,10-11,13H2,1-2H3
InChIKeySDJQGQSHHGGSIR-UHFFFAOYSA-N
XLogP3.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide
CID 9274354
2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 167811081
N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide
CID 55361626
2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide
CID 55434305
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738786
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463
2-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 24679423
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 40967795
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide
CID 51266160
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
(2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 35960266

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 55434276) is 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CC(Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is SDJQGQSHHGGSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14(21(25)24(2)17-10-11-29(26,27)13-17)22-16-7-5-6-15(12-16)20-23-18-8-3-4-9-19(18)28-20/h3-9,12,14,17,22H,10-11,13H2,1-2H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 429.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 55434276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).