(E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide

C34H27N3O6S — CID 10995630

IUPAC(E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide
SMILESO=C(/C=C/c1ccccc1O)CC(=O)Nc1ccc2c(c1)Sc1cc(NC(=O)CC(=O)/C=C/c3ccccc3O)ccc1N2
InChIInChI=1S/C34H27N3O6S/c38-25(13-9-21-5-1-3-7-29(21)40)19-33(42)35-23-11-15-27-31(17-23)44-32-18-24(12-16-28(32)37-27)36-34(43)20-26(39)14-10-22-6-2-4-8-30(22)41/h1-18,37,40-41H,19-20H2,(H,35,42)(H,36,43)/b13-9+,14-10+
InChIKeyWEYIHJMPHXGVGR-UTLPMFLDSA-N
MW605.67 g/mol
LogP6.53
Rot. Bonds10

About (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide

(E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide (PubChem CID 10995630) has the molecular formula C34H27N3O6S and a molecular weight of 605.67 g/mol. Its IUPAC name is (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide.

Molecular Properties

Compound Name(E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide
PubChem CID10995630
Molecular FormulaC34H27N3O6S
Molecular Weight605.67 g/mol
Exact Mass605.16
IUPAC Name(E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide
SMILESO=C(/C=C/c1ccccc1O)CC(=O)Nc1ccc2c(c1)Sc1cc(NC(=O)CC(=O)/C=C/c3ccccc3O)ccc1N2
InChIInChI=1S/C34H27N3O6S/c38-25(13-9-21-5-1-3-7-29(21)40)19-33(42)35-23-11-15-27-31(17-23)44-32-18-24(12-16-28(32)37-27)36-34(43)20-26(39)14-10-22-6-2-4-8-30(22)41/h1-18,37,40-41H,19-20H2,(H,35,42)(H,36,43)/b13-9+,14-10+
InChIKeyWEYIHJMPHXGVGR-UTLPMFLDSA-N
XLogP6.53
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 56.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide?
The IUPAC name of (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide (CID 10995630) is (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide.
What is the SMILES notation for (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide?
The canonical SMILES for (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide is O=C(/C=C/c1ccccc1O)CC(=O)Nc1ccc2c(c1)Sc1cc(NC(=O)CC(=O)/C=C/c3ccccc3O)ccc1N2.
What is the InChIKey of (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide?
The InChIKey is WEYIHJMPHXGVGR-UTLPMFLDSA-N. The full InChI is InChI=1S/C34H27N3O6S/c38-25(13-9-21-5-1-3-7-29(21)40)19-33(42)35-23-11-15-27-31(17-23)44-32-18-24(12-16-28(32)37-27)36-34(43)20-26(39)14-10-22-6-2-4-8-30(22)41/h1-18,37,40-41H,19-20H2,(H,35,42)(H,36,43)/b13-9+,14-10+.
What are the key properties of (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide?
(E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide has a molecular weight of 605.67 g/mol, XLogP of 6.53, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2-hydroxyphenyl)-N-[7-[[(E)-5-(2-hydroxyphenyl)-3-oxopent-4-enoyl]amino]-10H-phenothiazin-3-yl]-3-oxopent-4-enamide is sourced from PubChem (CID 10995630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).