prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

About prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 58813042) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Name	prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID	58813042
Molecular Formula	C26H32N6O4S
Molecular Weight	524.65 g/mol
Exact Mass	524.22
IUPAC Name	prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILES	C=CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)CCN3CCN(C)CC3)cc2)c(=O)n1CC
InChI	InChI=1S/C26H32N6O4S/c1-4-16-36-26(35)21(17-27)25-32(5-2)24(34)22(37-25)18-28-19-6-8-20(9-7-19)29-23(33)10-11-31-14-12-30(3)13-15-31/h4,6-9,18,28H,1,5,10-16H2,2-3H3,(H,29,33)/b22-18+,25-21-
InChIKey	JEAIYZFFRSCONU-VEBRRFOXSA-N
XLogP	0.76
TPSA	119.70 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 58813042) is prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is C=CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)CCN3CCN(C)CC3)cc2)c(=O)n1CC.

What is the InChIKey of prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is JEAIYZFFRSCONU-VEBRRFOXSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-4-16-36-26(35)21(17-27)25-32(5-2)24(34)22(37-25)18-28-19-6-8-20(9-7-19)29-23(33)10-11-31-14-12-30(3)13-15-31/h4,6-9,18,28H,1,5,10-16H2,2-3H3,(H,29,33)/b22-18+,25-21-.

What are the key properties of prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 524.65 g/mol, XLogP of 0.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 58813042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).