2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide

C18H18F3N3O3S — CID 56577436

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide
SMILESO=C(NNc1ccc(F)c(F)c1F)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H18F3N3O3S/c19-13-6-7-14(16(21)15(13)20)22-23-18(25)17(12-4-2-1-3-5-12)24-8-10-28(26,27)11-9-24/h1-7,17,22H,8-11H2,(H,23,25)
InChIKeySAVXJHGSZYXSTG-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.02
Rot. Bonds5

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide (PubChem CID 56577436) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide
PubChem CID56577436
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide
SMILESO=C(NNc1ccc(F)c(F)c1F)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H18F3N3O3S/c19-13-6-7-14(16(21)15(13)20)22-23-18(25)17(12-4-2-1-3-5-12)24-8-10-28(26,27)11-9-24/h1-7,17,22H,8-11H2,(H,23,25)
InChIKeySAVXJHGSZYXSTG-UHFFFAOYSA-N
XLogP2.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]-2-hydroxybenzohydrazide
CID 56506321
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methylbutyl)-2-phenylacetamide
CID 95155180
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-phenylbutyl)acetamide
CID 56516854
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-[2-(4-methylanilino)acetyl]-2-phenylacetohydrazide
CID 56574883
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56538727
N-[4-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]phenyl]cyclopropanecarboxamide
CID 56573573
N-(4-acetamido-3-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56505439
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 56505820
N'-[2-(3,4-dimethylphenoxy)acetyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetohydrazide
CID 56573823
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]-2-phenylacetamide
CID 56513025
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(1-phenylethoxy)propyl]acetamide
CID 56515058

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide (CID 56577436) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide is O=C(NNc1ccc(F)c(F)c1F)C(c1ccccc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide?
The InChIKey is SAVXJHGSZYXSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c19-13-6-7-14(16(21)15(13)20)22-23-18(25)17(12-4-2-1-3-5-12)24-8-10-28(26,27)11-9-24/h1-7,17,22H,8-11H2,(H,23,25).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide has a molecular weight of 413.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N'-(2,3,4-trifluorophenyl)acetohydrazide is sourced from PubChem (CID 56577436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).