3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide

C20H16N2O5S2 — CID 41007457

IUPAC3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H16N2O5S2/c1-2-9-22-15-11-16-17(27-13-26-16)12-18(15)28-20(22)21-19(23)8-10-29(24,25)14-6-4-3-5-7-14/h1,3-7,11-12H,8-10,13H2/b21-20-
InChIKeyZXTWYNNIIZMEEG-MRCUWXFGSA-N
MW428.49 g/mol
LogP2.36
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide

3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide (PubChem CID 41007457) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
PubChem CID41007457
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H16N2O5S2/c1-2-9-22-15-11-16-17(27-13-26-16)12-18(15)28-20(22)21-19(23)8-10-29(24,25)14-6-4-3-5-7-14/h1,3-7,11-12H,8-10,13H2/b21-20-
InChIKeyZXTWYNNIIZMEEG-MRCUWXFGSA-N
XLogP2.36
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523786
4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043840
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 40508714
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408130
N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzenesulfonamide
CID 40849444
2-(2,5-dioxopyrrolidin-1-yl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40508795
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508773
methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135783
2-(4-fluorophenoxy)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 43945562
4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
CID 25407015
2-(4-methoxyphenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40700335
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978704

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide (CID 41007457) is 3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide is C#CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide?
The InChIKey is ZXTWYNNIIZMEEG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c1-2-9-22-15-11-16-17(27-13-26-16)12-18(15)28-20(22)21-19(23)8-10-29(24,25)14-6-4-3-5-7-14/h1,3-7,11-12H,8-10,13H2/b21-20-.
What are the key properties of 3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide?
3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide has a molecular weight of 428.49 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide is sourced from PubChem (CID 41007457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).