N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide

C15H16N2O3S — CID 3560928

IUPACN-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCn1/c(=N/C(=O)C2=COCCO2)sc2cc(C)ccc21
InChIInChI=1S/C15H16N2O3S/c1-3-17-11-5-4-10(2)8-13(11)21-15(17)16-14(18)12-9-19-6-7-20-12/h4-5,8-9H,3,6-7H2,1-2H3/b16-15-
InChIKeyVLEPLZJJSAUJPC-NXVVXOECSA-N
MW304.37 g/mol
LogP2.35
Rot. Bonds2

About N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 3560928) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID3560928
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameN-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCn1/c(=N/C(=O)C2=COCCO2)sc2cc(C)ccc21
InChIInChI=1S/C15H16N2O3S/c1-3-17-11-5-4-10(2)8-13(11)21-15(17)16-14(18)12-9-19-6-7-20-12/h4-5,8-9H,3,6-7H2,1-2H3/b16-15-
InChIKeyVLEPLZJJSAUJPC-NXVVXOECSA-N
XLogP2.35
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide 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

N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4295260
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 40509037
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 3296074
ethyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40508543
methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate
CID 8612579
ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 2104949
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4568153
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4161916
methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 40508665
N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide
CID 4051538
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2152586

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 3560928) is N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide is CCn1/c(=N/C(=O)C2=COCCO2)sc2cc(C)ccc21.
What is the InChIKey of N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is VLEPLZJJSAUJPC-NXVVXOECSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-17-11-5-4-10(2)8-13(11)21-15(17)16-14(18)12-9-19-6-7-20-12/h4-5,8-9H,3,6-7H2,1-2H3/b16-15-.
What are the key properties of N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 304.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 3560928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).