N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

C26H24N4O3S2 — CID 162639295

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C26H24N4O3S2/c31-19-13-11-17(12-14-19)15-27-29-22(32)16-34-26-28-24-23(20-9-5-2-6-10-21(20)35-24)25(33)30(26)18-7-3-1-4-8-18/h1,3-4,7-8,11-15,31H,2,5-6,9-10,16H2,(H,29,32)/b27-15+
InChIKeyXTUDMRYCSVGINQ-JFLMPSFJSA-N
MW504.64 g/mol
LogP4.66
Rot. Bonds6

About N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 162639295) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
PubChem CID162639295
Molecular FormulaC26H24N4O3S2
Molecular Weight504.64 g/mol
Exact Mass504.13
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C26H24N4O3S2/c31-19-13-11-17(12-14-19)15-27-29-22(32)16-34-26-28-24-23(20-9-5-2-6-10-21(20)35-24)25(33)30(26)18-7-3-1-4-8-18/h1,3-4,7-8,11-15,31H,2,5-6,9-10,16H2,(H,29,32)/b27-15+
InChIKeyXTUDMRYCSVGINQ-JFLMPSFJSA-N
XLogP4.66
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 162639295) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)N/N=C/c1ccc(O)cc1.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is XTUDMRYCSVGINQ-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c31-19-13-11-17(12-14-19)15-27-29-22(32)16-34-26-28-24-23(20-9-5-2-6-10-21(20)35-24)25(33)30(26)18-7-3-1-4-8-18/h1,3-4,7-8,11-15,31H,2,5-6,9-10,16H2,(H,29,32)/b27-15+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 504.64 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 162639295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).