2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide

C26H25N3O3S2 — CID 71593944

IUPAC2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide
SMILESCOc1ccc(C2SCC(=O)N2C(=O)NCCCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C26H25N3O3S2/c1-32-19-13-11-18(12-14-19)25-29(24(30)17-33-25)26(31)27-15-6-16-28-20-7-2-4-9-22(20)34-23-10-5-3-8-21(23)28/h2-5,7-14,25H,6,15-17H2,1H3,(H,27,31)
InChIKeyGGDVEZNMEWEWEW-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.67
Rot. Bonds6

About 2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide

2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide (PubChem CID 71593944) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide
PubChem CID71593944
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide
SMILESCOc1ccc(C2SCC(=O)N2C(=O)NCCCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C26H25N3O3S2/c1-32-19-13-11-18(12-14-19)25-29(24(30)17-33-25)26(31)27-15-6-16-28-20-7-2-4-9-22(20)34-23-10-5-3-8-21(23)28/h2-5,7-14,25H,6,15-17H2,1H3,(H,27,31)
InChIKeyGGDVEZNMEWEWEW-UHFFFAOYSA-N
XLogP5.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide (CID 71593944) is 2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide is COc1ccc(C2SCC(=O)N2C(=O)NCCCN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide?
The InChIKey is GGDVEZNMEWEWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-32-19-13-11-18(12-14-19)25-29(24(30)17-33-25)26(31)27-15-6-16-28-20-7-2-4-9-22(20)34-23-10-5-3-8-21(23)28/h2-5,7-14,25H,6,15-17H2,1H3,(H,27,31).
What are the key properties of 2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide?
2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide is sourced from PubChem (CID 71593944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).