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

C33H29N3O3S2 — CID 23859712

IUPAC2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C33H29N3O3S2/c1-4-27(32(37)36-25-9-5-7-11-28(25)40-29-12-8-6-10-26(29)36)41-33-34-30(21-13-17-23(38-2)18-14-21)31(35-33)22-15-19-24(39-3)20-16-22/h5-20,27H,4H2,1-3H3,(H,34,35)
InChIKeyJXCWGGQSYBQWMU-UHFFFAOYSA-N
MW579.75 g/mol
LogP8.46
Rot. Bonds8

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

2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one (PubChem CID 23859712) has the molecular formula C33H29N3O3S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one.

Molecular Properties

Compound Name2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one
PubChem CID23859712
Molecular FormulaC33H29N3O3S2
Molecular Weight579.75 g/mol
Exact Mass579.17
IUPAC Name2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one
SMILESCCC(Sc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C33H29N3O3S2/c1-4-27(32(37)36-25-9-5-7-11-28(25)40-29-12-8-6-10-26(29)36)41-33-34-30(21-13-17-23(38-2)18-14-21)31(35-33)22-15-19-24(39-3)20-16-22/h5-20,27H,4H2,1-3H3,(H,34,35)
InChIKeyJXCWGGQSYBQWMU-UHFFFAOYSA-N
XLogP8.46
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one
CID 23773390
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23914464
N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide
CID 23970318
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25043711
5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-3-phenylpentanamide
CID 69444235
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23886348
2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butanoylamino]benzamide
CID 23886369
N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2-phenylacetamide
CID 21104898
4,5-bis(4-methoxyphenyl)-2-pentan-3-yl-1H-imidazole
CID 57426311
(4-methoxyphenyl)-phenothiazin-10-ylmethanone
CID 1237217
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23801465
N-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
CID 19318629

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one (CID 23859712) is 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one.
What is the SMILES notation for 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The canonical SMILES for 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one is CCC(Sc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The InChIKey is JXCWGGQSYBQWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3S2/c1-4-27(32(37)36-25-9-5-7-11-28(25)40-29-12-8-6-10-26(29)36)41-33-34-30(21-13-17-23(38-2)18-14-21)31(35-33)22-15-19-24(39-3)20-16-22/h5-20,27H,4H2,1-3H3,(H,34,35).
What are the key properties of 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one has a molecular weight of 579.75 g/mol, XLogP of 8.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-1-phenothiazin-10-ylbutan-1-one is sourced from PubChem (CID 23859712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).