(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide

C19H20N2O4S — CID 41282814

IUPAC(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C19H20N2O4S/c22-18(16-10-11-26(24,25)13-16)20-21-19(23)17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,20,22)(H,21,23)/t16-/m1/s1
InChIKeyOHAMLXUAQDZUEX-MRXNPFEDSA-N
MW372.45 g/mol
LogP1.47
Rot. Bonds4

About (3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide

(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 41282814) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide
PubChem CID41282814
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C19H20N2O4S/c22-18(16-10-11-26(24,25)13-16)20-21-19(23)17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,20,22)(H,21,23)/t16-/m1/s1
InChIKeyOHAMLXUAQDZUEX-MRXNPFEDSA-N
XLogP1.47
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[(3R)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9082212
N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methylquinoline-4-carbohydrazide
CID 9082780
2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 41073361
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide
CID 135817879
(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone
CID 62390362
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664
(3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9142044
2-benzyl-N'-(3-methylbenzoyl)benzohydrazide
CID 44594095
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9142196

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide (CID 41282814) is (3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide is O=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccccc1Cc1ccccc1.
What is the InChIKey of (3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is OHAMLXUAQDZUEX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-18(16-10-11-26(24,25)13-16)20-21-19(23)17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,20,22)(H,21,23)/t16-/m1/s1.
What are the key properties of (3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide?
(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 372.45 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 41282814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).