N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide

C17H17BrN4O3S — CID 53136393

IUPACN-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
SMILESCC(C)N1C(=O)CSc2cnn(CC(=O)Nc3ccc(Br)cc3)c(=O)c21
InChIInChI=1S/C17H17BrN4O3S/c1-10(2)22-15(24)9-26-13-7-19-21(17(25)16(13)22)8-14(23)20-12-5-3-11(18)4-6-12/h3-7,10H,8-9H2,1-2H3,(H,20,23)
InChIKeyDPERDUJIYOCDGZ-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.49
Rot. Bonds4

About N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide

N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide (PubChem CID 53136393) has the molecular formula C17H17BrN4O3S and a molecular weight of 437.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
PubChem CID53136393
Molecular FormulaC17H17BrN4O3S
Molecular Weight437.32 g/mol
Exact Mass436.02
IUPAC NameN-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide
SMILESCC(C)N1C(=O)CSc2cnn(CC(=O)Nc3ccc(Br)cc3)c(=O)c21
InChIInChI=1S/C17H17BrN4O3S/c1-10(2)22-15(24)9-26-13-7-19-21(17(25)16(13)22)8-14(23)20-12-5-3-11(18)4-6-12/h3-7,10H,8-9H2,1-2H3,(H,20,23)
InChIKeyDPERDUJIYOCDGZ-UHFFFAOYSA-N
XLogP2.49
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide (CID 53136393) is N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide is CC(C)N1C(=O)CSc2cnn(CC(=O)Nc3ccc(Br)cc3)c(=O)c21.
What is the InChIKey of N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
The InChIKey is DPERDUJIYOCDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3S/c1-10(2)22-15(24)9-26-13-7-19-21(17(25)16(13)22)8-14(23)20-12-5-3-11(18)4-6-12/h3-7,10H,8-9H2,1-2H3,(H,20,23).
What are the key properties of N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide?
N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide has a molecular weight of 437.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(3,5-dioxo-4-propan-2-ylpyridazino[4,5-b][1,4]thiazin-6-yl)acetamide is sourced from PubChem (CID 53136393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).