(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide

C13H16N2O3S2 — CID 70256654

IUPAC(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide
SMILESCCN1/C(=C/C(C)=O)Sc2ccc(S(=O)(=O)NC)cc21
InChIInChI=1S/C13H16N2O3S2/c1-4-15-11-8-10(20(17,18)14-3)5-6-12(11)19-13(15)7-9(2)16/h5-8,14H,4H2,1-3H3/b13-7-
InChIKeyGXEWZRWALHOBGA-QPEQYQDCSA-N
MW312.42 g/mol
LogP1.96
Rot. Bonds4

About (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide

(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide (PubChem CID 70256654) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide.

Molecular Properties

Compound Name(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide
PubChem CID70256654
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide
SMILESCCN1/C(=C/C(C)=O)Sc2ccc(S(=O)(=O)NC)cc21
InChIInChI=1S/C13H16N2O3S2/c1-4-15-11-8-10(20(17,18)14-3)5-6-12(11)19-13(15)7-9(2)16/h5-8,14H,4H2,1-3H3/b13-7-
InChIKeyGXEWZRWALHOBGA-QPEQYQDCSA-N
XLogP1.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide 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

[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
CID 44633738
[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate
CID 75060564
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)butan-2-one
CID 4150465
(1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70259902
(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 176995744
(1Z)-1-(1,8-diethyl-[1]benzofuro[3,2-e][1,3]benzothiazol-2-ylidene)propan-2-one
CID 163585856
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone
CID 70375342
(1Z)-1-(3-ethyl-7-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
CID 122643073
4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 154396187
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide?
The IUPAC name of (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide (CID 70256654) is (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide.
What is the SMILES notation for (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide?
The canonical SMILES for (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide is CCN1/C(=C/C(C)=O)Sc2ccc(S(=O)(=O)NC)cc21.
What is the InChIKey of (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide?
The InChIKey is GXEWZRWALHOBGA-QPEQYQDCSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-4-15-11-8-10(20(17,18)14-3)5-6-12(11)19-13(15)7-9(2)16/h5-8,14H,4H2,1-3H3/b13-7-.
What are the key properties of (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide?
(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide is sourced from PubChem (CID 70256654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).