(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

C15H17FN2O5S — CID 9142041

IUPAC(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESCOc1ccc(/C=C/C(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C15H17FN2O5S/c1-23-13-4-2-10(8-12(13)16)3-5-14(19)17-18-15(20)11-6-7-24(21,22)9-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,19)(H,18,20)/b5-3+/t11-/m0/s1
InChIKeyACQKVBFJJGYWIO-TZNOJPMFSA-N
MW356.38 g/mol
LogP0.43
Rot. Bonds4

About (3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide

(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9142041) has the molecular formula C15H17FN2O5S and a molecular weight of 356.38 g/mol. Its IUPAC name is (3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9142041
Molecular FormulaC15H17FN2O5S
Molecular Weight356.38 g/mol
Exact Mass356.08
IUPAC Name(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESCOc1ccc(/C=C/C(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C15H17FN2O5S/c1-23-13-4-2-10(8-12(13)16)3-5-14(19)17-18-15(20)11-6-7-24(21,22)9-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,19)(H,18,20)/b5-3+/t11-/m0/s1
InChIKeyACQKVBFJJGYWIO-TZNOJPMFSA-N
XLogP0.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083269
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109873
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274
(3S)-N'-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083299
5-chloro-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-2-methoxybenzohydrazide
CID 9278532
N-[4-[1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46402332
2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 76954397
(3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9083434

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide (CID 9142041) is (3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is COc1ccc(/C=C/C(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of (3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is ACQKVBFJJGYWIO-TZNOJPMFSA-N. The full InChI is InChI=1S/C15H17FN2O5S/c1-23-13-4-2-10(8-12(13)16)3-5-14(19)17-18-15(20)11-6-7-24(21,22)9-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,19)(H,18,20)/b5-3+/t11-/m0/s1.
What are the key properties of (3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide?
(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 356.38 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9142041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).