N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide

C21H18FNO5S — CID 40643645

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H18FNO5S/c22-16-6-3-4-14(10-16)12-23(17-8-9-29(26,27)13-17)20(24)18-11-15-5-1-2-7-19(15)28-21(18)25/h1-7,10-11,17H,8-9,12-13H2/t17-/m0/s1
InChIKeyKWKCYDLMWJRLAW-KRWDZBQOSA-N
MW415.44 g/mol
LogP2.76
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 40643645) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID40643645
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H18FNO5S/c22-16-6-3-4-14(10-16)12-23(17-8-9-29(26,27)13-17)20(24)18-11-15-5-1-2-7-19(15)28-21(18)25/h1-7,10-11,17H,8-9,12-13H2/t17-/m0/s1
InChIKeyKWKCYDLMWJRLAW-KRWDZBQOSA-N
XLogP2.76
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
CID 4615689
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
CID 18884158
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 40643491
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 3221339
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
CID 95905742
N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 40643505
N-(1,1-dioxothiolan-3-yl)-2-oxo-N-[(5-piperidin-1-ylfuran-2-yl)methyl]chromene-3-carboxamide
CID 19243980
N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide
CID 86925520
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 40643489
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]benzamide
CID 40643549
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 40871148

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide (CID 40643645) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is KWKCYDLMWJRLAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18FNO5S/c22-16-6-3-4-14(10-16)12-23(17-8-9-29(26,27)13-17)20(24)18-11-15-5-1-2-7-19(15)28-21(18)25/h1-7,10-11,17H,8-9,12-13H2/t17-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 40643645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).