(3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide

C13H15FN2O5S — CID 9083434

IUPAC(3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C13H15FN2O5S/c1-21-9-2-3-10(11(14)6-9)13(18)16-15-12(17)8-4-5-22(19,20)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)(H,16,18)/t8-/m0/s1
InChIKeyPUPHHWPCOSUCMM-QMMMGPOBSA-N
MW330.34 g/mol
LogP0.03
Rot. Bonds3

About (3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide

(3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9083434) has the molecular formula C13H15FN2O5S and a molecular weight of 330.34 g/mol. Its IUPAC name is (3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9083434
Molecular FormulaC13H15FN2O5S
Molecular Weight330.34 g/mol
Exact Mass330.07
IUPAC Name(3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C13H15FN2O5S/c1-21-9-2-3-10(11(14)6-9)13(18)16-15-12(17)8-4-5-22(19,20)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)(H,16,18)/t8-/m0/s1
InChIKeyPUPHHWPCOSUCMM-QMMMGPOBSA-N
XLogP0.03
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411151
(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
CID 113289660
(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142041
(3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 94045256
2-fluoro-N,4-dimethoxybenzamide
CID 103606176
N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide
CID 9082780
N-(4-bromocyclohexyl)-2-fluoro-4-methoxybenzamide
CID 102885227
2-fluoro-N-(2-hydroxycyclohexyl)-4-methoxybenzamide
CID 103816699
2-fluoro-4-methoxy-N-(3-tricyclo[3.2.1.02,4]octanyl)benzamide
CID 103767118
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8837631
2-fluoro-4-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 103603318

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide (CID 9083434) is (3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide is COc1ccc(C(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of (3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is PUPHHWPCOSUCMM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15FN2O5S/c1-21-9-2-3-10(11(14)6-9)13(18)16-15-12(17)8-4-5-22(19,20)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,15,17)(H,16,18)/t8-/m0/s1.
What are the key properties of (3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
(3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 330.34 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9083434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).