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

C17H19NO3S — CID 14891564

IUPAC5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3c(c2)CCC2(CCCC2)O3)S1
InChIInChI=1S/C17H19NO3S/c19-15-14(22-16(20)18-15)10-11-3-4-13-12(9-11)5-8-17(21-13)6-1-2-7-17/h3-4,9,14H,1-2,5-8,10H2,(H,18,19,20)
InChIKeyGXAMVGGHEXSPTP-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.22
Rot. Bonds2

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

5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 14891564) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID14891564
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3c(c2)CCC2(CCCC2)O3)S1
InChIInChI=1S/C17H19NO3S/c19-15-14(22-16(20)18-15)10-11-3-4-13-12(9-11)5-8-17(21-13)6-1-2-7-17/h3-4,9,14H,1-2,5-8,10H2,(H,18,19,20)
InChIKeyGXAMVGGHEXSPTP-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.22
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'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 14891564) is 5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc3c(c2)CCC2(CCCC2)O3)S1.
What is the InChIKey of 5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is GXAMVGGHEXSPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-15-14(22-16(20)18-15)10-11-3-4-13-12(9-11)5-8-17(21-13)6-1-2-7-17/h3-4,9,14H,1-2,5-8,10H2,(H,18,19,20).
What are the key properties of 5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione?
5-(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 317.41 g/mol, XLogP of 3.22, 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'-cyclopentane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14891564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).