(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide

C18H26N2O6S — CID 7614597

IUPAC(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)N([C@@H]2CCS(=O)(=O)C2)N(C)C)cc(OC)c1OC
InChIInChI=1S/C18H26N2O6S/c1-19(2)20(14-8-9-27(22,23)12-14)17(21)7-6-13-10-15(24-3)18(26-5)16(11-13)25-4/h6-7,10-11,14H,8-9,12H2,1-5H3/b7-6+/t14-/m1/s1
InChIKeyVWIYFQKDKHYVDO-PSKZRQQASA-N
MW398.48 g/mol
LogP1.22
Rot. Bonds7

About (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide

(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide (PubChem CID 7614597) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
PubChem CID7614597
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)N([C@@H]2CCS(=O)(=O)C2)N(C)C)cc(OC)c1OC
InChIInChI=1S/C18H26N2O6S/c1-19(2)20(14-8-9-27(22,23)12-14)17(21)7-6-13-10-15(24-3)18(26-5)16(11-13)25-4/h6-7,10-11,14H,8-9,12H2,1-5H3/b7-6+/t14-/m1/s1
InChIKeyVWIYFQKDKHYVDO-PSKZRQQASA-N
XLogP1.22
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylprop-2-enehydrazide
CID 39967572
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4598622
(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51238328
(E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide
CID 40851200
(2E,4E)-N-methyl-N-[[4-[[methyl-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]methyl]cyclohexyl]methyl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienamide
CID 18518210
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3,4,5-trimethoxyanilino)acetamide
CID 109003567
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 9417038
N-(1,1-dioxothiolan-3-yl)-3-ethyl-N',N'-dimethylpent-2-enehydrazide
CID 119033131
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7669313
N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74346559
(E)-N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891342

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide (CID 7614597) is (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide is COc1cc(/C=C/C(=O)N([C@@H]2CCS(=O)(=O)C2)N(C)C)cc(OC)c1OC.
What is the InChIKey of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide?
The InChIKey is VWIYFQKDKHYVDO-PSKZRQQASA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-19(2)20(14-8-9-27(22,23)12-14)17(21)7-6-13-10-15(24-3)18(26-5)16(11-13)25-4/h6-7,10-11,14H,8-9,12H2,1-5H3/b7-6+/t14-/m1/s1.
What are the key properties of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide?
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide has a molecular weight of 398.48 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide is sourced from PubChem (CID 7614597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).