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

C18H17FN4O3S — CID 53136576

IUPAC2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide
SMILESC=CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(F)ccc3C)c(=O)c21
InChIInChI=1S/C18H17FN4O3S/c1-3-6-22-16(25)10-27-14-8-20-23(18(26)17(14)22)9-15(24)21-13-7-12(19)5-4-11(13)2/h3-5,7-8H,1,6,9-10H2,2H3,(H,21,24)
InChIKeyDGRMMOBEZWAIPF-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.95
Rot. Bonds5

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

2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 53136576) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide
PubChem CID53136576
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide
SMILESC=CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(F)ccc3C)c(=O)c21
InChIInChI=1S/C18H17FN4O3S/c1-3-6-22-16(25)10-27-14-8-20-23(18(26)17(14)22)9-15(24)21-13-7-12(19)5-4-11(13)2/h3-5,7-8H,1,6,9-10H2,2H3,(H,21,24)
InChIKeyDGRMMOBEZWAIPF-UHFFFAOYSA-N
XLogP1.95
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide?
The IUPAC name of 2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide (CID 53136576) is 2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide is C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(F)ccc3C)c(=O)c21.
What is the InChIKey of 2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide?
The InChIKey is DGRMMOBEZWAIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-3-6-22-16(25)10-27-14-8-20-23(18(26)17(14)22)9-15(24)21-13-7-12(19)5-4-11(13)2/h3-5,7-8H,1,6,9-10H2,2H3,(H,21,24).
What are the key properties of 2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide?
2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide has a molecular weight of 388.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-prop-2-enylpyridazino[4,5-b][1,4]thiazin-6-yl)-N-(5-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 53136576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).