9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one

C13H10ClF2N3O3S — CID 54299968

IUPAC9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one
SMILESCc1cc(N2C(=O)C=C(F)N3CCS(=O)(=O)N=C32)c(F)cc1Cl
InChIInChI=1S/C13H10ClF2N3O3S/c1-7-4-10(9(15)5-8(7)14)19-12(20)6-11(16)18-2-3-23(21,22)17-13(18)19/h4-6H,2-3H2,1H3
InChIKeySDMLHYRGSDYTBN-UHFFFAOYSA-N
MW361.76 g/mol
LogP1.95
Rot. Bonds1

About 9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one

9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one (PubChem CID 54299968) has the molecular formula C13H10ClF2N3O3S and a molecular weight of 361.76 g/mol. Its IUPAC name is 9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one.

Molecular Properties

Compound Name9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one
PubChem CID54299968
Molecular FormulaC13H10ClF2N3O3S
Molecular Weight361.76 g/mol
Exact Mass361.01
IUPAC Name9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one
SMILESCc1cc(N2C(=O)C=C(F)N3CCS(=O)(=O)N=C32)c(F)cc1Cl
InChIInChI=1S/C13H10ClF2N3O3S/c1-7-4-10(9(15)5-8(7)14)19-12(20)6-11(16)18-2-3-23(21,22)17-13(18)19/h4-6H,2-3H2,1H3
InChIKeySDMLHYRGSDYTBN-UHFFFAOYSA-N
XLogP1.95
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
CID 54573021
8-(4-bromo-2-fluoro-5-methylphenyl)-5-fluoroimidazo[1,2-a]pyrimidine-2,3,7-trione;difluoromethane
CID 54532060
1-(4-bromo-2-fluoro-5-methylphenyl)-4-fluoro-8H-pyrimido[1,2-a]pyrimidin-2-one;difluoromethane
CID 54314046
2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one
CID 158408147
4-amino-1-(2-chloro-4-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168699685
4-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfinylpyridazin-3-one
CID 20651389
[2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium
CID 162547773
8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;ethyl 2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenoxy]acetate
CID 161452850
8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
CID 158867899
4-chloro-1-(2-chloro-4-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168687983
(5-chloro-2-fluoro-4-methylphenyl)-trimethylsilane
CID 131066790
6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide
CID 2319094

Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one?
The IUPAC name of 9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one (CID 54299968) is 9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one.
What is the SMILES notation for 9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one?
The canonical SMILES for 9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one is Cc1cc(N2C(=O)C=C(F)N3CCS(=O)(=O)N=C32)c(F)cc1Cl.
What is the InChIKey of 9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one?
The InChIKey is SDMLHYRGSDYTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O3S/c1-7-4-10(9(15)5-8(7)14)19-12(20)6-11(16)18-2-3-23(21,22)17-13(18)19/h4-6H,2-3H2,1H3.
What are the key properties of 9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one?
9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one has a molecular weight of 361.76 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one is sourced from PubChem (CID 54299968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).