(2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide

C22H23BrN4O2S — CID 135625743

IUPAC(2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
SMILESCCCCC(=N/N=C1\NC(=O)CC(C(=O)Nc2ccc(Br)cc2)S1)c1ccccc1
InChIInChI=1S/C22H23BrN4O2S/c1-2-3-9-18(15-7-5-4-6-8-15)26-27-22-25-20(28)14-19(30-22)21(29)24-17-12-10-16(23)11-13-17/h4-8,10-13,19H,2-3,9,14H2,1H3,(H,24,29)(H,25,27,28)
InChIKeyFDNCQWGWJCYQHP-UHFFFAOYSA-N
MW487.42 g/mol
LogP4.96
Rot. Bonds7

About (2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide

(2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide (PubChem CID 135625743) has the molecular formula C22H23BrN4O2S and a molecular weight of 487.42 g/mol. Its IUPAC name is (2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
PubChem CID135625743
Molecular FormulaC22H23BrN4O2S
Molecular Weight487.42 g/mol
Exact Mass486.07
IUPAC Name(2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
SMILESCCCCC(=N/N=C1\NC(=O)CC(C(=O)Nc2ccc(Br)cc2)S1)c1ccccc1
InChIInChI=1S/C22H23BrN4O2S/c1-2-3-9-18(15-7-5-4-6-8-15)26-27-22-25-20(28)14-19(30-22)21(29)24-17-12-10-16(23)11-13-17/h4-8,10-13,19H,2-3,9,14H2,1H3,(H,24,29)(H,25,27,28)
InChIKeyFDNCQWGWJCYQHP-UHFFFAOYSA-N
XLogP4.96
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-(3-nitrophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 135693056
(2E)-N-(2,5-dichlorophenyl)-4-oxo-2-[(Z)-1-phenylpentylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 135693057
(2Z,6R)-N-(4-bromophenyl)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136750792
N-(4-bromophenyl)-2-[(E)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137221017
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669
(2E)-N-(4-bromophenyl)-2-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135671309
(2Z,6R)-2-[(Z)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 136711412
(2Z)-N-(4-butoxyphenyl)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135468545
4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135601081
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
4-[[(2Z,6S)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 136915474
N-(4-bromophenyl)-2-(2-naphthalen-2-ylprop-1-enylimino)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135424243

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide (CID 135625743) is (2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide is CCCCC(=N/N=C1\NC(=O)CC(C(=O)Nc2ccc(Br)cc2)S1)c1ccccc1.
What is the InChIKey of (2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
The InChIKey is FDNCQWGWJCYQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2S/c1-2-3-9-18(15-7-5-4-6-8-15)26-27-22-25-20(28)14-19(30-22)21(29)24-17-12-10-16(23)11-13-17/h4-8,10-13,19H,2-3,9,14H2,1H3,(H,24,29)(H,25,27,28).
What are the key properties of (2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
(2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide has a molecular weight of 487.42 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135625743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).