4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one

C20H15FN2O3S — CID 27736334

IUPAC4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3ncc(-c4ccc(F)cc4)[nH]3)cc(=O)oc2c1
InChIInChI=1S/C20H15FN2O3S/c1-25-15-6-7-16-13(8-19(24)26-18(16)9-15)11-27-20-22-10-17(23-20)12-2-4-14(21)5-3-12/h2-10H,11H2,1H3,(H,22,23)
InChIKeyGDYDBDNEFADDKB-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.62
Rot. Bonds5

About 4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one

4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 27736334) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID27736334
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3ncc(-c4ccc(F)cc4)[nH]3)cc(=O)oc2c1
InChIInChI=1S/C20H15FN2O3S/c1-25-15-6-7-16-13(8-19(24)26-18(16)9-15)11-27-20-22-10-17(23-20)12-2-4-14(21)5-3-12/h2-10H,11H2,1H3,(H,22,23)
InChIKeyGDYDBDNEFADDKB-UHFFFAOYSA-N
XLogP4.62
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 27068165
7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
CID 7152429
4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8875438
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8633172
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3505300
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9375677
4-cyclopropyl-3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 18202064
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368836
4-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368842

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one (CID 27736334) is 4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3ncc(-c4ccc(F)cc4)[nH]3)cc(=O)oc2c1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is GDYDBDNEFADDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c1-25-15-6-7-16-13(8-19(24)26-18(16)9-15)11-27-20-22-10-17(23-20)12-2-4-14(21)5-3-12/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of 4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one?
4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 382.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 27736334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).