3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide

C20H20N2O3S2 — CID 41135623

IUPAC3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
SMILESCCCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H20N2O3S2/c1-2-9-22-15-11-16-17(25-13-24-16)12-18(15)27-20(22)21-19(23)8-10-26-14-6-4-3-5-7-14/h3-7,11-12H,2,8-10,13H2,1H3/b21-20-
InChIKeyJXHSPCUTRWUYNN-MRCUWXFGSA-N
MW400.53 g/mol
LogP4.45
Rot. Bonds6

About 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide

3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide (PubChem CID 41135623) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
PubChem CID41135623
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
SMILESCCCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H20N2O3S2/c1-2-9-22-15-11-16-17(25-13-24-16)12-18(15)27-20(22)21-19(23)8-10-26-14-6-4-3-5-7-14/h3-7,11-12H,2,8-10,13H2,1H3/b21-20-
InChIKeyJXHSPCUTRWUYNN-MRCUWXFGSA-N
XLogP4.45
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide 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-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-phenylsulfanylbutanamide
CID 25406147
ethyl 2-[2-(3-phenylsulfanylpropanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006791
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-2-phenylsulfanylacetamide
CID 41126224
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25406154
3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide
CID 41126231
3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
ethyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406164
methyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406163
N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide
CID 7541179
2-methoxy-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697376
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]butanamide
CID 41126205
3-phenylsulfanyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41047842

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide?
The IUPAC name of 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide (CID 41135623) is 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide.
What is the SMILES notation for 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide?
The canonical SMILES for 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide is CCCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide?
The InChIKey is JXHSPCUTRWUYNN-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-2-9-22-15-11-16-17(25-13-24-16)12-18(15)27-20(22)21-19(23)8-10-26-14-6-4-3-5-7-14/h3-7,11-12H,2,8-10,13H2,1H3/b21-20-.
What are the key properties of 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide?
3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide has a molecular weight of 400.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide is sourced from PubChem (CID 41135623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).