7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H18N2O4S — CID 9113710

IUPAC7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1oc2cc(OCc3cc(=O)n4ccsc4n3)ccc2c2c1CCCCC2
InChIInChI=1S/C21H18N2O4S/c24-19-10-13(22-21-23(19)8-9-28-21)12-26-14-6-7-16-15-4-2-1-3-5-17(15)20(25)27-18(16)11-14/h6-11H,1-5,12H2
InChIKeyFJADCBJNCODIHL-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.71
Rot. Bonds3

About 7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9113710) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID9113710
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1oc2cc(OCc3cc(=O)n4ccsc4n3)ccc2c2c1CCCCC2
InChIInChI=1S/C21H18N2O4S/c24-19-10-13(22-21-23(19)8-9-28-21)12-26-14-6-7-16-15-4-2-1-3-5-17(15)20(25)27-18(16)11-14/h6-11H,1-5,12H2
InChIKeyFJADCBJNCODIHL-UHFFFAOYSA-N
XLogP3.71
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 9113710) is 7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1oc2cc(OCc3cc(=O)n4ccsc4n3)ccc2c2c1CCCCC2.
What is the InChIKey of 7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FJADCBJNCODIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-19-10-13(22-21-23(19)8-9-28-21)12-26-14-6-7-16-15-4-2-1-3-5-17(15)20(25)27-18(16)11-14/h6-11H,1-5,12H2.
What are the key properties of 7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 394.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9113710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).