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

C20H16N2O5S2 — CID 42523786

IUPAC2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H16N2O5S2/c1-2-8-22-15-9-16-17(27-13-26-16)10-18(15)28-20(22)21-19(23)12-29(24,25)11-14-6-4-3-5-7-14/h1,3-7,9-10H,8,11-13H2/b21-20-
InChIKeyTXRUBFMZKFDALE-MRCUWXFGSA-N
MW428.49 g/mol
LogP2.11
Rot. Bonds5

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

2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide (PubChem CID 42523786) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide.

Molecular Properties

Compound Name2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
PubChem CID42523786
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H16N2O5S2/c1-2-8-22-15-9-16-17(27-13-26-16)10-18(15)28-20(22)21-19(23)12-29(24,25)11-14-6-4-3-5-7-14/h1,3-7,9-10H,8,11-13H2/b21-20-
InChIKeyTXRUBFMZKFDALE-MRCUWXFGSA-N
XLogP2.11
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 ≤ 52.11
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-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523785
3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
CID 41007457
4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 42558277
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-(4-methoxyphenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40700335
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
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508773
2-(3-methoxyphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 16912542
2-(3,4-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 41342909
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
2-phenoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007392

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide?
The IUPAC name of 2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide (CID 42523786) is 2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide.
What is the SMILES notation for 2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide?
The canonical SMILES for 2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide is C#CCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide?
The InChIKey is TXRUBFMZKFDALE-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c1-2-8-22-15-9-16-17(27-13-26-16)10-18(15)28-20(22)21-19(23)12-29(24,25)11-14-6-4-3-5-7-14/h1,3-7,9-10H,8,11-13H2/b21-20-.
What are the key properties of 2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide?
2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide has a molecular weight of 428.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide is sourced from PubChem (CID 42523786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).