4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide

C22H24N2O4S2 — CID 41126037

IUPAC4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCSC)OCO4)cc1
InChIInChI=1S/C22H24N2O4S2/c1-3-4-10-26-16-7-5-15(6-8-16)21(25)23-22-24(9-11-29-2)17-12-18-19(28-14-27-18)13-20(17)30-22/h5-8,12-13H,3-4,9-11,14H2,1-2H3/b23-22-
InChIKeyDIDAZFITYWJHPT-FCQUAONHSA-N
MW444.58 g/mol
LogP4.71
Rot. Bonds8

About 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide

4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide (PubChem CID 41126037) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
PubChem CID41126037
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Name4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCSC)OCO4)cc1
InChIInChI=1S/C22H24N2O4S2/c1-3-4-10-26-16-7-5-15(6-8-16)21(25)23-22-24(9-11-29-2)17-12-18-19(28-14-27-18)13-20(17)30-22/h5-8,12-13H,3-4,9-11,14H2,1-2H3/b23-22-
InChIKeyDIDAZFITYWJHPT-FCQUAONHSA-N
XLogP4.71
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide 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-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 41126186
4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 40700057
4-butoxy-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43978744
N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide
CID 30680588
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 30680494
ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680478
methyl 3-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135320
2,4-dimethyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 40700060
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680592
ethyl 2-[6-(4-ethoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007243
methyl 2-[6-(3-butoxybenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007136

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide?
The IUPAC name of 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide (CID 41126037) is 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide.
What is the SMILES notation for 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide?
The canonical SMILES for 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide is CCCCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCSC)OCO4)cc1.
What is the InChIKey of 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide?
The InChIKey is DIDAZFITYWJHPT-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-3-4-10-26-16-7-5-15(6-8-16)21(25)23-22-24(9-11-29-2)17-12-18-19(28-14-27-18)13-20(17)30-22/h5-8,12-13H,3-4,9-11,14H2,1-2H3/b23-22-.
What are the key properties of 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide?
4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide has a molecular weight of 444.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide is sourced from PubChem (CID 41126037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).