N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide

C17H14F2N4O3S — CID 53136569

IUPACN-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
SMILESC=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(F)c(F)c3)c(=O)c21
InChIInChI=1S/C17H14F2N4O3S/c1-2-5-22-15(25)9-27-13-7-20-23(17(26)16(13)22)8-14(24)21-10-3-4-11(18)12(19)6-10/h2-4,6-7H,1,5,8-9H2,(H,21,24)
InChIKeyKARSWNKCRPCOBV-UHFFFAOYSA-N
MW392.39 g/mol
LogP1.78
Rot. Bonds5

About N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide

N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide (PubChem CID 53136569) has the molecular formula C17H14F2N4O3S and a molecular weight of 392.39 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
PubChem CID53136569
Molecular FormulaC17H14F2N4O3S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC NameN-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
SMILESC=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(F)c(F)c3)c(=O)c21
InChIInChI=1S/C17H14F2N4O3S/c1-2-5-22-15(25)9-27-13-7-20-23(17(26)16(13)22)8-14(24)21-10-3-4-11(18)12(19)6-10/h2-4,6-7H,1,5,8-9H2,(H,21,24)
InChIKeyKARSWNKCRPCOBV-UHFFFAOYSA-N
XLogP1.78
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
CID 53136499
N-(4-chlorophenyl)-2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
CID 53136288
N-(3,4-dimethylphenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
CID 53136377
N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
CID 53136393
N-(3-bromophenyl)-2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
CID 53136292
N-(2,6-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
CID 53136512
2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 53136449
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
CID 53136524
N-(3,4-difluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9210299
N-(3-chloro-2-methylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
CID 53136523
2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 53136311
2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(2-methylphenyl)acetamide
CID 53136385

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide (CID 53136569) is N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide is C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(F)c(F)c3)c(=O)c21.
What is the InChIKey of N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The InChIKey is KARSWNKCRPCOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3S/c1-2-5-22-15(25)9-27-13-7-20-23(17(26)16(13)22)8-14(24)21-10-3-4-11(18)12(19)6-10/h2-4,6-7H,1,5,8-9H2,(H,21,24).
What are the key properties of N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide has a molecular weight of 392.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide is sourced from PubChem (CID 53136569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).