2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one

C27H21N3O3S2 — CID 23773390

IUPAC2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one
SMILESCCC(Sc1nc(-c2ccco2)c(-c2ccco2)[nH]1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C27H21N3O3S2/c1-2-21(26(31)30-17-9-3-5-13-22(17)34-23-14-6-4-10-18(23)30)35-27-28-24(19-11-7-15-32-19)25(29-27)20-12-8-16-33-20/h3-16,21H,2H2,1H3,(H,28,29)
InChIKeyOTPGPFKJRBPCBF-UHFFFAOYSA-N
MW499.62 g/mol
LogP7.63
Rot. Bonds6

About 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one

2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one (PubChem CID 23773390) has the molecular formula C27H21N3O3S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one.

Molecular Properties

Compound Name2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one
PubChem CID23773390
Molecular FormulaC27H21N3O3S2
Molecular Weight499.62 g/mol
Exact Mass499.10
IUPAC Name2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one
SMILESCCC(Sc1nc(-c2ccco2)c(-c2ccco2)[nH]1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C27H21N3O3S2/c1-2-21(26(31)30-17-9-3-5-13-22(17)34-23-14-6-4-10-18(23)30)35-27-28-24(19-11-7-15-32-19)25(29-27)20-12-8-16-33-20/h3-16,21H,2H2,1H3,(H,28,29)
InChIKeyOTPGPFKJRBPCBF-UHFFFAOYSA-N
XLogP7.63
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one with MolForge

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Related Compounds

2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one
CID 23859712
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)butanamide
CID 23743126
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 23830254
4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]butanoylamino]benzoic acid
CID 23998139
4-[2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23998325
N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
CID 19318629
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylpropan-1-one
CID 23859692
2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 16765235
N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]-2-phenoxyacetamide
CID 21168004
1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one
CID 118222015
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2815355
3-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23775116

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The IUPAC name of 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one (CID 23773390) is 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one.
What is the SMILES notation for 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The canonical SMILES for 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one is CCC(Sc1nc(-c2ccco2)c(-c2ccco2)[nH]1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The InChIKey is OTPGPFKJRBPCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S2/c1-2-21(26(31)30-17-9-3-5-13-22(17)34-23-14-6-4-10-18(23)30)35-27-28-24(19-11-7-15-32-19)25(29-27)20-12-8-16-33-20/h3-16,21H,2H2,1H3,(H,28,29).
What are the key properties of 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one has a molecular weight of 499.62 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one is sourced from PubChem (CID 23773390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).