4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide

C22H22N2O5S2 — CID 41087309

IUPAC4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C22H22N2O5S2/c1-3-10-24-17-12-18-19(29-14-28-18)13-20(17)30-22(24)23-21(25)5-4-11-31(26,27)16-8-6-15(2)7-9-16/h3,6-9,12-13H,1,4-5,10-11,14H2,2H3/b23-22-
InChIKeyNADSSSYODGMJBZ-FCQUAONHSA-N
MW458.56 g/mol
LogP3.61
Rot. Bonds7

About 4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide

4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide (PubChem CID 41087309) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
PubChem CID41087309
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C22H22N2O5S2/c1-3-10-24-17-12-18-19(29-14-28-18)13-20(17)30-22(24)23-21(25)5-4-11-31(26,27)16-8-6-15(2)7-9-16/h3,6-9,12-13H,1,4-5,10-11,14H2,2H3/b23-22-
InChIKeyNADSSSYODGMJBZ-FCQUAONHSA-N
XLogP3.61
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
CID 25407015
4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 40699842
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087270
methyl 3-[6-[3-(4-methylphenyl)sulfonylpropanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135783
2-(2,4-dimethylphenyl)-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 41019366
methyl 2-[6-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41087432
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087273
2-benzylsulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523785
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408130
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694653
4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407737

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide (CID 41087309) is 4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide is C=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide?
The InChIKey is NADSSSYODGMJBZ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-3-10-24-17-12-18-19(29-14-28-18)13-20(17)30-22(24)23-21(25)5-4-11-31(26,27)16-8-6-15(2)7-9-16/h3,6-9,12-13H,1,4-5,10-11,14H2,2H3/b23-22-.
What are the key properties of 4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide?
4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide has a molecular weight of 458.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide is sourced from PubChem (CID 41087309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).