4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid

C28H25NO8S — CID 57306554

IUPAC4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid
SMILESCOc1ccc(C2=C(C(=O)O)N(C(Cc3ccccc3)C3=COCO3)S(=O)(=O)c3ccccc32)cc1OC
InChIInChI=1S/C28H25NO8S/c1-34-22-13-12-19(15-23(22)35-2)26-20-10-6-7-11-25(20)38(32,33)29(27(26)28(30)31)21(24-16-36-17-37-24)14-18-8-4-3-5-9-18/h3-13,15-16,21H,14,17H2,1-2H3,(H,30,31)
InChIKeyBBCFJTZUJFYSMU-UHFFFAOYSA-N
MW535.57 g/mol
LogP4.01
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid

4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid (PubChem CID 57306554) has the molecular formula C28H25NO8S and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid
PubChem CID57306554
Molecular FormulaC28H25NO8S
Molecular Weight535.57 g/mol
Exact Mass535.13
IUPAC Name4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid
SMILESCOc1ccc(C2=C(C(=O)O)N(C(Cc3ccccc3)C3=COCO3)S(=O)(=O)c3ccccc32)cc1OC
InChIInChI=1S/C28H25NO8S/c1-34-22-13-12-19(15-23(22)35-2)26-20-10-6-7-11-25(20)38(32,33)29(27(26)28(30)31)21(24-16-36-17-37-24)14-18-8-4-3-5-9-18/h3-13,15-16,21H,14,17H2,1-2H3,(H,30,31)
InChIKeyBBCFJTZUJFYSMU-UHFFFAOYSA-N
XLogP4.01
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid with MolForge

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)phenyl]acetaldehyde
CID 87253869
methyl 2-(2-chlorophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxylate
CID 12017868
3-(3,4-dimethoxyphenyl)-4-hydroxynaphthalene-1,2-dione
CID 10781237
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
(1,3-dioxoisoindol-2-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 23966444
ethyl 2-amino-3-[2-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170885510
5-(3,4-dimethoxyphenyl)-3-methyl-4-phenyl-1,2-dihydro-3-benzazepine
CID 101417678
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95394900
[6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxol-5-yl]methanol
CID 10948495
2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione
CID 132607808
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid (CID 57306554) is 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid is COc1ccc(C2=C(C(=O)O)N(C(Cc3ccccc3)C3=COCO3)S(=O)(=O)c3ccccc32)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid?
The InChIKey is BBCFJTZUJFYSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO8S/c1-34-22-13-12-19(15-23(22)35-2)26-20-10-6-7-11-25(20)38(32,33)29(27(26)28(30)31)21(24-16-36-17-37-24)14-18-8-4-3-5-9-18/h3-13,15-16,21H,14,17H2,1-2H3,(H,30,31).
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid?
4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid has a molecular weight of 535.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 57306554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).