2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione

C13H12ClFN2O3S — CID 14255157

IUPAC2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione
SMILESCOc1cc(N2C(=O)C3CCSCN3C2=O)c(F)cc1Cl
InChIInChI=1S/C13H12ClFN2O3S/c1-20-11-5-10(8(15)4-7(11)14)17-12(18)9-2-3-21-6-16(9)13(17)19/h4-5,9H,2-3,6H2,1H3
InChIKeyIRTMXFVQHFQPAH-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.72
Rot. Bonds2

About 2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione

2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione (PubChem CID 14255157) has the molecular formula C13H12ClFN2O3S and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione
PubChem CID14255157
Molecular FormulaC13H12ClFN2O3S
Molecular Weight330.77 g/mol
Exact Mass330.02
IUPAC Name2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione
SMILESCOc1cc(N2C(=O)C3CCSCN3C2=O)c(F)cc1Cl
InChIInChI=1S/C13H12ClFN2O3S/c1-20-11-5-10(8(15)4-7(11)14)17-12(18)9-2-3-21-6-16(9)13(17)19/h4-5,9H,2-3,6H2,1H3
InChIKeyIRTMXFVQHFQPAH-UHFFFAOYSA-N
XLogP2.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione?
The IUPAC name of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione (CID 14255157) is 2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione is COc1cc(N2C(=O)C3CCSCN3C2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione?
The InChIKey is IRTMXFVQHFQPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3S/c1-20-11-5-10(8(15)4-7(11)14)17-12(18)9-2-3-21-6-16(9)13(17)19/h4-5,9H,2-3,6H2,1H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione?
2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione has a molecular weight of 330.77 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,7,8,8a-tetrahydroimidazo[1,5-c][1,3]thiazine-1,3-dione is sourced from PubChem (CID 14255157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).