(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

C15H15ClN2O6S — CID 9083425

IUPAC(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NNC(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H15ClN2O6S/c16-11-5-9(6-12-14(11)24-8-23-12)1-2-13(19)17-18-15(20)10-3-4-25(21,22)7-10/h1-2,5-6,10H,3-4,7-8H2,(H,17,19)(H,18,20)/b2-1+/t10-/m0/s1
InChIKeyIQHCZBSDYYFTCO-YOLVWIGZSA-N
MW386.81 g/mol
LogP0.66
Rot. Bonds3

About (3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9083425) has the molecular formula C15H15ClN2O6S and a molecular weight of 386.81 g/mol. Its IUPAC name is (3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9083425
Molecular FormulaC15H15ClN2O6S
Molecular Weight386.81 g/mol
Exact Mass386.03
IUPAC Name(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NNC(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H15ClN2O6S/c16-11-5-9(6-12-14(11)24-8-23-12)1-2-13(19)17-18-15(20)10-3-4-25(21,22)7-10/h1-2,5-6,10H,3-4,7-8H2,(H,17,19)(H,18,20)/b2-1+/t10-/m0/s1
InChIKeyIQHCZBSDYYFTCO-YOLVWIGZSA-N
XLogP0.66
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083293
1-tert-butyl-3-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9425934
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661143
N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591627
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142041
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
CID 9227583
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]prop-2-enamide
CID 55535060
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8869389

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (CID 9083425) is (3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NNC(=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is IQHCZBSDYYFTCO-YOLVWIGZSA-N. The full InChI is InChI=1S/C15H15ClN2O6S/c16-11-5-9(6-12-14(11)24-8-23-12)1-2-13(19)17-18-15(20)10-3-4-25(21,22)7-10/h1-2,5-6,10H,3-4,7-8H2,(H,17,19)(H,18,20)/b2-1+/t10-/m0/s1.
What are the key properties of (3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 386.81 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9083425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).