3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one

C14H11N3O2S — CID 75541771

IUPAC3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one
SMILESCC(=Nc1ncc(S)[nH]1)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H11N3O2S/c1-8(16-14-15-7-12(20)17-14)10-6-9-4-2-3-5-11(9)19-13(10)18/h2-7,20H,1H3,(H,15,17)
InChIKeyBTWCYQZQHPSXDC-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.95
Rot. Bonds2

About 3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one

3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one (PubChem CID 75541771) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one
PubChem CID75541771
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one
SMILESCC(=Nc1ncc(S)[nH]1)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H11N3O2S/c1-8(16-14-15-7-12(20)17-14)10-6-9-4-2-3-5-11(9)19-13(10)18/h2-7,20H,1H3,(H,15,17)
InChIKeyBTWCYQZQHPSXDC-UHFFFAOYSA-N
XLogP2.95
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 2751679
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
CID 95242333
3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one
CID 50741718
3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
CID 9464399
2-oxochromene-3-carboxylic acid
CID 161011590
(4aS,9aS)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
CID 7160230
(4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
CID 7160228
(4aR,9aS)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
CID 7160229
3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
CID 177375369
3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one
CID 139224805
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661

Frequently Asked Questions

What is the IUPAC name of 3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one?
The IUPAC name of 3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one (CID 75541771) is 3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one.
What is the SMILES notation for 3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one?
The canonical SMILES for 3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one is CC(=Nc1ncc(S)[nH]1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one?
The InChIKey is BTWCYQZQHPSXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-8(16-14-15-7-12(20)17-14)10-6-9-4-2-3-5-11(9)19-13(10)18/h2-7,20H,1H3,(H,15,17).
What are the key properties of 3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one?
3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one has a molecular weight of 285.33 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one is sourced from PubChem (CID 75541771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).