5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione

C27H25NO4S — CID 14302979

IUPAC5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3c(c2)CCC(Cc2ccc(OCc4ccccc4)cc2)O3)S1
InChIInChI=1S/C27H25NO4S/c29-26-25(33-27(30)28-26)16-20-8-13-24-21(14-20)9-12-23(32-24)15-18-6-10-22(11-7-18)31-17-19-4-2-1-3-5-19/h1-8,10-11,13-14,23,25H,9,12,15-17H2,(H,28,29,30)
InChIKeyMMRAKHZTDKTXGB-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.10
Rot. Bonds7

About 5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14302979) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14302979
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3c(c2)CCC(Cc2ccc(OCc4ccccc4)cc2)O3)S1
InChIInChI=1S/C27H25NO4S/c29-26-25(33-27(30)28-26)16-20-8-13-24-21(14-20)9-12-23(32-24)15-18-6-10-22(11-7-18)31-17-19-4-2-1-3-5-19/h1-8,10-11,13-14,23,25H,9,12,15-17H2,(H,28,29,30)
InChIKeyMMRAKHZTDKTXGB-UHFFFAOYSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 14302979) is 5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc3c(c2)CCC(Cc2ccc(OCc4ccccc4)cc2)O3)S1.
What is the InChIKey of 5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MMRAKHZTDKTXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c29-26-25(33-27(30)28-26)16-20-8-13-24-21(14-20)9-12-23(32-24)15-18-6-10-22(11-7-18)31-17-19-4-2-1-3-5-19/h1-8,10-11,13-14,23,25H,9,12,15-17H2,(H,28,29,30).
What are the key properties of 5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 459.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14302979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).