2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

C21H23N3O3S2 — CID 40882731

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Cc1nc2ccccc2s1
InChIInChI=1S/C21H23N3O3S2/c1-23(13-20-22-18-9-5-6-10-19(18)28-20)14-21(25)24(16-7-3-2-4-8-16)17-11-12-29(26,27)15-17/h2-10,17H,11-15H2,1H3/t17-/m0/s1
InChIKeySTOWUAHQLDEXHG-KRWDZBQOSA-N
MW429.57 g/mol
LogP2.95
Rot. Bonds6

About 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (PubChem CID 40882731) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
PubChem CID40882731
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Cc1nc2ccccc2s1
InChIInChI=1S/C21H23N3O3S2/c1-23(13-20-22-18-9-5-6-10-19(18)28-20)14-21(25)24(16-7-3-2-4-8-16)17-11-12-29(26,27)15-17/h2-10,17H,11-15H2,1H3/t17-/m0/s1
InChIKeySTOWUAHQLDEXHG-KRWDZBQOSA-N
XLogP2.95
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882726
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41099105
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methoxyphenyl)methyl-methylamino]-N-phenylacetamide
CID 8793233
2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8540396
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41167070
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-benzyl-N-propan-2-ylacetamide
CID 34758404
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
CID 30739022
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30725926
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 8802915
N-(1,3-benzothiazol-2-yl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-ethylacetamide
CID 17488385
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (CID 40882731) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is CN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The InChIKey is STOWUAHQLDEXHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-23(13-20-22-18-9-5-6-10-19(18)28-20)14-21(25)24(16-7-3-2-4-8-16)17-11-12-29(26,27)15-17/h2-10,17H,11-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide has a molecular weight of 429.57 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is sourced from PubChem (CID 40882731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).