N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide

C22H13FN2O4S — CID 4871186

IUPACN-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1sc2ccccc2c(=O)c1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13FN2O4S/c23-15-9-5-13(6-10-15)19-20(26)17-3-1-2-4-18(17)30-22(19)24-21(27)14-7-11-16(12-8-14)25(28)29/h1-12H,(H,24,27)
InChIKeyCKBZJGZALOBPQT-UHFFFAOYSA-N
MW420.42 g/mol
LogP5.23
Rot. Bonds4

About N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide

N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide (PubChem CID 4871186) has the molecular formula C22H13FN2O4S and a molecular weight of 420.42 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide
PubChem CID4871186
Molecular FormulaC22H13FN2O4S
Molecular Weight420.42 g/mol
Exact Mass420.06
IUPAC NameN-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1sc2ccccc2c(=O)c1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13FN2O4S/c23-15-9-5-13(6-10-15)19-20(26)17-3-1-2-4-18(17)30-22(19)24-21(27)14-7-11-16(12-8-14)25(28)29/h1-12H,(H,24,27)
InChIKeyCKBZJGZALOBPQT-UHFFFAOYSA-N
XLogP5.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide
CID 4897662
N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide
CID 4902432
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide
CID 4973579
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1136032
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-fluoro-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide
CID 8922506
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 126060321
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 126058063
N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 34306834
4-fluoro-N'-[1-(4-nitrophenyl)ethenyl]benzohydrazide
CID 3644103

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide (CID 4871186) is N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide is O=C(Nc1sc2ccccc2c(=O)c1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide?
The InChIKey is CKBZJGZALOBPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O4S/c23-15-9-5-13(6-10-15)19-20(26)17-3-1-2-4-18(17)30-22(19)24-21(27)14-7-11-16(12-8-14)25(28)29/h1-12H,(H,24,27).
What are the key properties of N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide?
N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide has a molecular weight of 420.42 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 4871186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).