2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione

C26H21NO5S — CID 76825538

IUPAC2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(C=CC2(c3nc4ccc5ccccc5c4s3)OC(=O)C(C)(C)C(=O)O2)cc1
InChIInChI=1S/C26H21NO5S/c1-25(2)23(28)31-26(32-24(25)29,15-14-16-8-11-18(30-3)12-9-16)22-27-20-13-10-17-6-4-5-7-19(17)21(20)33-22/h4-15H,1-3H3
InChIKeyWIOWGGKBUJLWPI-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.45
Rot. Bonds4

About 2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione

2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 76825538) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione
PubChem CID76825538
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC Name2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(C=CC2(c3nc4ccc5ccccc5c4s3)OC(=O)C(C)(C)C(=O)O2)cc1
InChIInChI=1S/C26H21NO5S/c1-25(2)23(28)31-26(32-24(25)29,15-14-16-8-11-18(30-3)12-9-16)22-27-20-13-10-17-6-4-5-7-19(17)21(20)33-22/h4-15H,1-3H3
InChIKeyWIOWGGKBUJLWPI-UHFFFAOYSA-N
XLogP5.45
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-2-(4-methoxyphenyl)ethenyl]benzo[e][1,3]benzothiazole
CID 92933975
4-(2-benzo[g][1,3]benzothiazol-2-ylethenyl)-N,N-dimethylaniline
CID 3551243
1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(pyridin-2-ylmethyl)urea
CID 108907670
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[[4-[[2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,5-dimethyl-4-oxo-1,3-thiazolidin-3-yl]amino]phthalazin-1-yl]amino]-2,5-dimethyl-1,3-thiazolidin-4-one
CID 10747113
1-methoxy-4-[2-(4-methoxyphenyl)ethenyl]naphthalene
CID 5092945
2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one
CID 3122852
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 71387303
N,N-bis(4-methoxyphenyl)-4-[2-[4-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-1-yl]ethenyl]aniline
CID 59117636
2-[2-(4-methoxyphenyl)ethenyl]acridine-9-carboxylic acid
CID 152754992
[(E)-2-(4-methoxyphenyl)ethenyl]-dimethyl-pyrimidin-2-ylsilane
CID 101268711
2-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyridine
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Frequently Asked Questions

What is the IUPAC name of 2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione (CID 76825538) is 2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(C=CC2(c3nc4ccc5ccccc5c4s3)OC(=O)C(C)(C)C(=O)O2)cc1.
What is the InChIKey of 2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WIOWGGKBUJLWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5S/c1-25(2)23(28)31-26(32-24(25)29,15-14-16-8-11-18(30-3)12-9-16)22-27-20-13-10-17-6-4-5-7-19(17)21(20)33-22/h4-15H,1-3H3.
What are the key properties of 2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione?
2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 459.52 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[g][1,3]benzothiazol-2-yl-2-[2-(4-methoxyphenyl)ethenyl]-5,5-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 76825538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).