2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C15H16N2O3S2 — CID 94157084

IUPAC2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN(C)[C@H](CN1C(=O)c2ccccc2S1(=O)=O)c1ccsc1
InChIInChI=1S/C15H16N2O3S2/c1-16(2)13(11-7-8-21-10-11)9-17-15(18)12-5-3-4-6-14(12)22(17,19)20/h3-8,10,13H,9H2,1-2H3/t13-/m1/s1
InChIKeyNACRMKSWDIKIHX-CYBMUJFWSA-N
MW336.44 g/mol
LogP2.20
Rot. Bonds4

About 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 94157084) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID94157084
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCN(C)[C@H](CN1C(=O)c2ccccc2S1(=O)=O)c1ccsc1
InChIInChI=1S/C15H16N2O3S2/c1-16(2)13(11-7-8-21-10-11)9-17-15(18)12-5-3-4-6-14(12)22(17,19)20/h3-8,10,13H,9H2,1-2H3/t13-/m1/s1
InChIKeyNACRMKSWDIKIHX-CYBMUJFWSA-N
XLogP2.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1399911
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
(1S)-N,N-dimethyl-1-thiophen-3-ylpropane-1,3-diamine
CID 134307108
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1,3-dihydroisoindole-2-carboxamide;hydrochloride
CID 134307213
1-N,4-N-bis[2-(dimethylamino)-2-thiophen-3-ylethyl]benzene-1,4-dicarboxamide
CID 46592184
2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1136292
2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 3386011
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 8708927
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3,3-diphenylpropanamide
CID 32631467
N-[1-(4-ethylphenyl)ethyl]-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 133230741
3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54363480

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 94157084) is 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one is CN(C)[C@H](CN1C(=O)c2ccccc2S1(=O)=O)c1ccsc1.
What is the InChIKey of 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is NACRMKSWDIKIHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-16(2)13(11-7-8-21-10-11)9-17-15(18)12-5-3-4-6-14(12)22(17,19)20/h3-8,10,13H,9H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 336.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 94157084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).