(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide

C13H15ClN2O5S — CID 9085274

IUPAC(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O5S/c1-21-11-3-2-9(14)6-10(11)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
InChIKeyHIPOGFWPMQGKMO-QMMMGPOBSA-N
MW346.79 g/mol
LogP0.54
Rot. Bonds3

About (3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide

(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9085274) has the molecular formula C13H15ClN2O5S and a molecular weight of 346.79 g/mol. Its IUPAC name is (3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9085274
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O5S/c1-21-11-3-2-9(14)6-10(11)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
InChIKeyHIPOGFWPMQGKMO-QMMMGPOBSA-N
XLogP0.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 50.54
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'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9083434
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736101
2,6-dichloro-N'-(5-chloro-2-methoxybenzoyl)benzohydrazide
CID 78775260
4-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 29278893
5-chloro-N'-(3,5-dimethylbenzoyl)-2-methoxybenzohydrazide
CID 2469214
(3R)-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142041
5-chloro-N'-(5-chloro-2-iodobenzoyl)-2-methoxybenzohydrazide
CID 39708070
(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide
CID 41141595
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738386
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376
5-chloro-N'-(3,5-dimethoxybenzoyl)-2-methoxybenzohydrazide
CID 2091608

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide (CID 9085274) is (3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide is COc1ccc(Cl)cc1C(=O)NNC(=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is HIPOGFWPMQGKMO-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c1-21-11-3-2-9(14)6-10(11)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'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 346.79 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9085274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).