5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione

C19H23NO3S — CID 14891561

IUPAC5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3c(c2)CCC2(CCCCCC2)O3)S1
InChIInChI=1S/C19H23NO3S/c21-17-16(24-18(22)20-17)12-13-5-6-15-14(11-13)7-10-19(23-15)8-3-1-2-4-9-19/h5-6,11,16H,1-4,7-10,12H2,(H,20,21,22)
InChIKeyIHLBBMFEGKIFIH-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.00
Rot. Bonds2

About 5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione

5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 14891561) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID14891561
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3c(c2)CCC2(CCCCCC2)O3)S1
InChIInChI=1S/C19H23NO3S/c21-17-16(24-18(22)20-17)12-13-5-6-15-14(11-13)7-10-19(23-15)8-3-1-2-4-9-19/h5-6,11,16H,1-4,7-10,12H2,(H,20,21,22)
InChIKeyIHLBBMFEGKIFIH-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 14891561) is 5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc3c(c2)CCC2(CCCCCC2)O3)S1.
What is the InChIKey of 5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is IHLBBMFEGKIFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c21-17-16(24-18(22)20-17)12-13-5-6-15-14(11-13)7-10-19(23-15)8-3-1-2-4-9-19/h5-6,11,16H,1-4,7-10,12H2,(H,20,21,22).
What are the key properties of 5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione?
5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 345.46 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14891561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).