2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C29H26N4O3S3 — CID 164627595

IUPAC2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCc1ccc(CCOc2ccc(/C=C3\SC(=S)N(CC(=O)Nc4nc5ccc(C)cc5s4)C3=O)cc2)nc1
InChIInChI=1S/C29H26N4O3S3/c1-3-19-5-8-21(30-16-19)12-13-36-22-9-6-20(7-10-22)15-25-27(35)33(29(37)39-25)17-26(34)32-28-31-23-11-4-18(2)14-24(23)38-28/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,34)/b25-15-
InChIKeyNDBNSKLBIGXBGS-MYYYXRDXSA-N
MW574.75 g/mol
LogP6.02
Rot. Bonds9

About 2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 164627595) has the molecular formula C29H26N4O3S3 and a molecular weight of 574.75 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID164627595
Molecular FormulaC29H26N4O3S3
Molecular Weight574.75 g/mol
Exact Mass574.12
IUPAC Name2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCc1ccc(CCOc2ccc(/C=C3\SC(=S)N(CC(=O)Nc4nc5ccc(C)cc5s4)C3=O)cc2)nc1
InChIInChI=1S/C29H26N4O3S3/c1-3-19-5-8-21(30-16-19)12-13-36-22-9-6-20(7-10-22)15-25-27(35)33(29(37)39-25)17-26(34)32-28-31-23-11-4-18(2)14-24(23)38-28/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,34)/b25-15-
InChIKeyNDBNSKLBIGXBGS-MYYYXRDXSA-N
XLogP6.02
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 164627595) is 2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is CCc1ccc(CCOc2ccc(/C=C3\SC(=S)N(CC(=O)Nc4nc5ccc(C)cc5s4)C3=O)cc2)nc1.
What is the InChIKey of 2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NDBNSKLBIGXBGS-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H26N4O3S3/c1-3-19-5-8-21(30-16-19)12-13-36-22-9-6-20(7-10-22)15-25-27(35)33(29(37)39-25)17-26(34)32-28-31-23-11-4-18(2)14-24(23)38-28/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,34)/b25-15-.
What are the key properties of 2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 574.75 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 164627595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).