5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione

C12H9ClFNO3S — CID 177336765

IUPAC5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione
SMILESO=C1NC(=O)C(c2c(F)c(Cl)cc3c2SCCC3)O1
InChIInChI=1S/C12H9ClFNO3S/c13-6-4-5-2-1-3-19-10(5)7(8(6)14)9-11(16)15-12(17)18-9/h4,9H,1-3H2,(H,15,16,17)
InChIKeyZWMKYOYTEQGNRQ-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.82
Rot. Bonds1

About 5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione

5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione (PubChem CID 177336765) has the molecular formula C12H9ClFNO3S and a molecular weight of 301.73 g/mol. Its IUPAC name is 5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione
PubChem CID177336765
Molecular FormulaC12H9ClFNO3S
Molecular Weight301.73 g/mol
Exact Mass301.00
IUPAC Name5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione
SMILESO=C1NC(=O)C(c2c(F)c(Cl)cc3c2SCCC3)O1
InChIInChI=1S/C12H9ClFNO3S/c13-6-4-5-2-1-3-19-10(5)7(8(6)14)9-11(16)15-12(17)18-9/h4,9H,1-3H2,(H,15,16,17)
InChIKeyZWMKYOYTEQGNRQ-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione?
The IUPAC name of 5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione (CID 177336765) is 5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione is O=C1NC(=O)C(c2c(F)c(Cl)cc3c2SCCC3)O1.
What is the InChIKey of 5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione?
The InChIKey is ZWMKYOYTEQGNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO3S/c13-6-4-5-2-1-3-19-10(5)7(8(6)14)9-11(16)15-12(17)18-9/h4,9H,1-3H2,(H,15,16,17).
What are the key properties of 5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione?
5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione has a molecular weight of 301.73 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-7-fluoro-3,4-dihydro-2H-thiochromen-8-yl)-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 177336765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).