2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide

About 2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide

2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 173122613) has the molecular formula C29H25N3O6S2 and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name	2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
PubChem CID	173122613
Molecular Formula	C29H25N3O6S2
Molecular Weight	575.67 g/mol
Exact Mass	575.12
IUPAC Name	2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
SMILES	Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3/NC(=O)C(=C(C4=CC=CCC4)C4=COC=CO4)S3)cc2)cc1
InChI	InChI=1S/C29H25N3O6S2/c1-19-7-13-23(14-8-19)40(35,36)32-25(33)17-20-9-11-22(12-10-20)30-29-31-28(34)27(39-29)26(21-5-3-2-4-6-21)24-18-37-15-16-38-24/h2-3,5,7-16,18H,4,6,17H2,1H3,(H,32,33)(H,30,31,34)
InChIKey	LPQSQTRILLJXBQ-UHFFFAOYSA-N
XLogP	4.78
TPSA	123.16 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?

The IUPAC name of 2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide (CID 173122613) is 2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide.

What is the SMILES notation for 2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?

The canonical SMILES for 2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(/N=C3/NC(=O)C(=C(C4=CC=CCC4)C4=COC=CO4)S3)cc2)cc1.

What is the InChIKey of 2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?

The InChIKey is LPQSQTRILLJXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S2/c1-19-7-13-23(14-8-19)40(35,36)32-25(33)17-20-9-11-22(12-10-20)30-29-31-28(34)27(39-29)26(21-5-3-2-4-6-21)24-18-37-15-16-38-24/h2-3,5,7-16,18H,4,6,17H2,1H3,(H,32,33)(H,30,31,34).

What are the key properties of 2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide?

2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 575.67 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 173122613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).