2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide

C16H19FN2O4S — CID 135776816

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide
SMILESC[C@@H]1C/C(=N\NC(=O)C[C@H]2CCS(=O)(=O)C2)c2c(O)ccc(F)c21
InChIInChI=1S/C16H19FN2O4S/c1-9-6-12(16-13(20)3-2-11(17)15(9)16)18-19-14(21)7-10-4-5-24(22,23)8-10/h2-3,9-10,20H,4-8H2,1H3,(H,19,21)/b18-12+/t9-,10-/m1/s1
InChIKeyZCIHYQYCMXAWIS-XXLBHUHLSA-N
MW354.40 g/mol
LogP1.68
Rot. Bonds3

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide (PubChem CID 135776816) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide
PubChem CID135776816
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide
SMILESC[C@@H]1C/C(=N\NC(=O)C[C@H]2CCS(=O)(=O)C2)c2c(O)ccc(F)c21
InChIInChI=1S/C16H19FN2O4S/c1-9-6-12(16-13(20)3-2-11(17)15(9)16)18-19-14(21)7-10-4-5-24(22,23)8-10/h2-3,9-10,20H,4-8H2,1H3,(H,19,21)/b18-12+/t9-,10-/m1/s1
InChIKeyZCIHYQYCMXAWIS-XXLBHUHLSA-N
XLogP1.68
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-2,3-dihydroinden-1-ylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8866526
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]acetamide
CID 8868997
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868499
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 8865960
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]acetamide
CID 135776784
N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868131
3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 135836981
N-(2,4-difluorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9209582
2-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-2-methylphenyl)acetamide
CID 64795292
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid
CID 60749898
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide
CID 135776802

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide (CID 135776816) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide is C[C@@H]1C/C(=N\NC(=O)C[C@H]2CCS(=O)(=O)C2)c2c(O)ccc(F)c21.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide?
The InChIKey is ZCIHYQYCMXAWIS-XXLBHUHLSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c1-9-6-12(16-13(20)3-2-11(17)15(9)16)18-19-14(21)7-10-4-5-24(22,23)8-10/h2-3,9-10,20H,4-8H2,1H3,(H,19,21)/b18-12+/t9-,10-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide has a molecular weight of 354.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]acetamide is sourced from PubChem (CID 135776816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).