2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C29H32N2O6S — CID 66750786

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(CN2C(=O)CN(c3cc4c(cc3OCc3ccccc3)CC(C)(C)C4)S2(=O)=O)c(OC)c1
InChIInChI=1S/C29H32N2O6S/c1-29(2)15-22-12-25(27(13-23(22)16-29)37-19-20-8-6-5-7-9-20)30-18-28(32)31(38(30,33)34)17-21-10-11-24(35-3)14-26(21)36-4/h5-14H,15-19H2,1-4H3
InChIKeyGPOJLFQBSIUCGY-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.50
Rot. Bonds8

About 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 66750786) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID66750786
Molecular FormulaC29H32N2O6S
Molecular Weight536.65 g/mol
Exact Mass536.20
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1ccc(CN2C(=O)CN(c3cc4c(cc3OCc3ccccc3)CC(C)(C)C4)S2(=O)=O)c(OC)c1
InChIInChI=1S/C29H32N2O6S/c1-29(2)15-22-12-25(27(13-23(22)16-29)37-19-20-8-6-5-7-9-20)30-18-28(32)31(38(30,33)34)17-21-10-11-24(35-3)14-26(21)36-4/h5-14H,15-19H2,1-4H3
InChIKeyGPOJLFQBSIUCGY-UHFFFAOYSA-N
XLogP4.50
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

2-benzyl-1,1-dioxo-5-(6-oxo-3-phenylmethoxy-7,8-dihydro-5H-naphthalen-2-yl)-1,2,5-thiadiazolidin-3-one
CID 66751194
5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carboxylic acid
CID 67139805
5-[[5-[(2,4-dimethoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]methyl]thiophene-2-carbaldehyde
CID 86591039
potassium;hydride;5-(7-methoxy-3-phenylmethoxynaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 173085869
5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
CID 66756937
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
1-[(4-methoxy-2-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 39331813
[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol
CID 91478879
4-methoxy-2-phenylmethoxy-1-prop-2-enylbenzene
CID 68966556
2,4-dimethoxy-1-[3-[2-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyphenyl]propyl]benzene
CID 139826525
1-[(2,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
CID 174871895

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 66750786) is 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COc1ccc(CN2C(=O)CN(c3cc4c(cc3OCc3ccccc3)CC(C)(C)C4)S2(=O)=O)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is GPOJLFQBSIUCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-29(2)15-22-12-25(27(13-23(22)16-29)37-19-20-8-6-5-7-9-20)30-18-28(32)31(38(30,33)34)17-21-10-11-24(35-3)14-26(21)36-4/h5-14H,15-19H2,1-4H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 536.65 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-5-(2,2-dimethyl-6-phenylmethoxy-1,3-dihydroinden-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 66750786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).