(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

C14H14BrFN2O4S — CID 9083269

IUPAC(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NNC(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14BrFN2O4S/c15-11-2-3-12(16)9(7-11)1-4-13(19)17-18-14(20)10-5-6-23(21,22)8-10/h1-4,7,10H,5-6,8H2,(H,17,19)(H,18,20)/b4-1+/t10-/m0/s1
InChIKeyLYDNSEAJANZVMN-DTWDLQQISA-N
MW405.25 g/mol
LogP1.18
Rot. Bonds3

About (3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9083269) has the molecular formula C14H14BrFN2O4S and a molecular weight of 405.25 g/mol. Its IUPAC name is (3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9083269
Molecular FormulaC14H14BrFN2O4S
Molecular Weight405.25 g/mol
Exact Mass403.98
IUPAC Name(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NNC(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14BrFN2O4S/c15-11-2-3-12(16)9(7-11)1-4-13(19)17-18-14(20)10-5-6-23(21,22)8-10/h1-4,7,10H,5-6,8H2,(H,17,19)(H,18,20)/b4-1+/t10-/m0/s1
InChIKeyLYDNSEAJANZVMN-DTWDLQQISA-N
XLogP1.18
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083384
(3R)-N'-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083263
(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142041
(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 55464928
(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083299
(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534988
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956948
(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083293
N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 64913377
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083425

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (CID 9083269) is (3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is O=C(/C=C/c1cc(Br)ccc1F)NNC(=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is LYDNSEAJANZVMN-DTWDLQQISA-N. The full InChI is InChI=1S/C14H14BrFN2O4S/c15-11-2-3-12(16)9(7-11)1-4-13(19)17-18-14(20)10-5-6-23(21,22)8-10/h1-4,7,10H,5-6,8H2,(H,17,19)(H,18,20)/b4-1+/t10-/m0/s1.
What are the key properties of (3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 405.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9083269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).