(5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

C50H41N5O8S — CID 5471561

IUPAC(5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc4c(c3)Sc3cc(N5C(=O)/C(=C/c6cc(OC)c(OC)c(OC)c6)N=C5c5ccccc5)ccc3N4)C2=O)cc(OC)c1OC
InChIInChI=1S/C50H41N5O8S/c1-58-39-23-29(24-40(59-2)45(39)62-5)21-37-49(56)54(47(52-37)31-13-9-7-10-14-31)33-17-19-35-43(27-33)64-44-28-34(18-20-36(44)51-35)55-48(32-15-11-8-12-16-32)53-38(50(55)57)22-30-25-41(60-3)46(63-6)42(26-30)61-4/h7-28,51H,1-6H3/b37-21-,38-22-
InChIKeyVHFXEPFLEAAFGO-HLQQZESDSA-N
MW871.97 g/mol
LogP9.62
Rot. Bonds12

About (5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

(5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 5471561) has the molecular formula C50H41N5O8S and a molecular weight of 871.97 g/mol. Its IUPAC name is (5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
PubChem CID5471561
Molecular FormulaC50H41N5O8S
Molecular Weight871.97 g/mol
Exact Mass871.27
IUPAC Name(5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc4c(c3)Sc3cc(N5C(=O)/C(=C/c6cc(OC)c(OC)c(OC)c6)N=C5c5ccccc5)ccc3N4)C2=O)cc(OC)c1OC
InChIInChI=1S/C50H41N5O8S/c1-58-39-23-29(24-40(59-2)45(39)62-5)21-37-49(56)54(47(52-37)31-13-9-7-10-14-31)33-17-19-35-43(27-33)64-44-28-34(18-20-36(44)51-35)55-48(32-15-11-8-12-16-32)53-38(50(55)57)22-30-25-41(60-3)46(63-6)42(26-30)61-4/h7-28,51H,1-6H3/b37-21-,38-22-
InChIKeyVHFXEPFLEAAFGO-HLQQZESDSA-N
XLogP9.62
TPSA132.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.97
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (CID 5471561) is (5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc4c(c3)Sc3cc(N5C(=O)/C(=C/c6cc(OC)c(OC)c(OC)c6)N=C5c5ccccc5)ccc3N4)C2=O)cc(OC)c1OC.
What is the InChIKey of (5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is VHFXEPFLEAAFGO-HLQQZESDSA-N. The full InChI is InChI=1S/C50H41N5O8S/c1-58-39-23-29(24-40(59-2)45(39)62-5)21-37-49(56)54(47(52-37)31-13-9-7-10-14-31)33-17-19-35-43(27-33)64-44-28-34(18-20-36(44)51-35)55-48(32-15-11-8-12-16-32)53-38(50(55)57)22-30-25-41(60-3)46(63-6)42(26-30)61-4/h7-28,51H,1-6H3/b37-21-,38-22-.
What are the key properties of (5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
(5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 871.97 g/mol, XLogP of 9.62, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 5471561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).