N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide

C18H14FNO2S — CID 167810369

IUPACN-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2/CSc3c(F)cccc3C2=O)cc1
InChIInChI=1S/C18H14FNO2S/c1-11(21)20-14-7-5-12(6-8-14)9-13-10-23-18-15(17(13)22)3-2-4-16(18)19/h2-9H,10H2,1H3,(H,20,21)/b13-9-
InChIKeyXDUCNVVJUVIGPS-LCYFTJDESA-N
MW327.38 g/mol
LogP4.16
Rot. Bonds2

About N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide

N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide (PubChem CID 167810369) has the molecular formula C18H14FNO2S and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide
PubChem CID167810369
Molecular FormulaC18H14FNO2S
Molecular Weight327.38 g/mol
Exact Mass327.07
IUPAC NameN-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2/CSc3c(F)cccc3C2=O)cc1
InChIInChI=1S/C18H14FNO2S/c1-11(21)20-14-7-5-12(6-8-14)9-13-10-23-18-15(17(13)22)3-2-4-16(18)19/h2-9H,10H2,1H3,(H,20,21)/b13-9-
InChIKeyXDUCNVVJUVIGPS-LCYFTJDESA-N
XLogP4.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-8-fluoro-3-(pyridin-3-ylmethylidene)thiochromen-4-one
CID 17423796
N-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenyl]acetamide
CID 17391461
N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
CID 2415957
N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
CID 2406838
N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide
CID 92896797
N-[4-[(E)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl]acetamide
CID 17391600
(E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide
CID 155814563
(3Z)-3-[(4-chlorophenyl)methylidene]thiopyrano[2,3-b]pyridin-4-one
CID 11403483
(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one
CID 18269848
N-(4-acetamidophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 3454978
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
(2E)-4-hydroxy-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 17476606

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide (CID 167810369) is N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C2/CSc3c(F)cccc3C2=O)cc1.
What is the InChIKey of N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide?
The InChIKey is XDUCNVVJUVIGPS-LCYFTJDESA-N. The full InChI is InChI=1S/C18H14FNO2S/c1-11(21)20-14-7-5-12(6-8-14)9-13-10-23-18-15(17(13)22)3-2-4-16(18)19/h2-9H,10H2,1H3,(H,20,21)/b13-9-.
What are the key properties of N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide?
N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide has a molecular weight of 327.38 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide is sourced from PubChem (CID 167810369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).