(E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide

C19H30N4O4S — CID 66784659

IUPAC(E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide
SMILESCN1CCSC1=NNC(=O)C(=O)C(NC(=O)/C=C/C(C)(C)C)C1CCOCC1
InChIInChI=1S/C19H30N4O4S/c1-19(2,3)8-5-14(24)20-15(13-6-10-27-11-7-13)16(25)17(26)21-22-18-23(4)9-12-28-18/h5,8,13,15H,6-7,9-12H2,1-4H3,(H,20,24)(H,21,26)/b8-5+,22-18?
InChIKeyXLHLUUOKXBTUFA-VQHGXSTQSA-N
MW410.54 g/mol
LogP1.13
Rot. Bonds6

About (E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide

(E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide (PubChem CID 66784659) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is (E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide
PubChem CID66784659
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name(E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide
SMILESCN1CCSC1=NNC(=O)C(=O)C(NC(=O)/C=C/C(C)(C)C)C1CCOCC1
InChIInChI=1S/C19H30N4O4S/c1-19(2,3)8-5-14(24)20-15(13-6-10-27-11-7-13)16(25)17(26)21-22-18-23(4)9-12-28-18/h5,8,13,15H,6-7,9-12H2,1-4H3,(H,20,24)(H,21,26)/b8-5+,22-18?
InChIKeyXLHLUUOKXBTUFA-VQHGXSTQSA-N
XLogP1.13
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide?
The IUPAC name of (E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide (CID 66784659) is (E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide.
What is the SMILES notation for (E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide?
The canonical SMILES for (E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide is CN1CCSC1=NNC(=O)C(=O)C(NC(=O)/C=C/C(C)(C)C)C1CCOCC1.
What is the InChIKey of (E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide?
The InChIKey is XLHLUUOKXBTUFA-VQHGXSTQSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-19(2,3)8-5-14(24)20-15(13-6-10-27-11-7-13)16(25)17(26)21-22-18-23(4)9-12-28-18/h5,8,13,15H,6-7,9-12H2,1-4H3,(H,20,24)(H,21,26)/b8-5+,22-18?.
What are the key properties of (E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide?
(E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide has a molecular weight of 410.54 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-N-[3-[2-(3-methyl-1,3-thiazolidin-2-ylidene)hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]pent-2-enamide is sourced from PubChem (CID 66784659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).