(2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide

C29H29ClN8O3S — CID 58796431

About (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide

(2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide (PubChem CID 58796431) has the molecular formula C29H29ClN8O3S and a molecular weight of 605.12 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide
• PubChem CID: 58796431
• Molecular Formula: C29H29ClN8O3S
• Molecular Weight: 605.12 g/mol
• Exact Mass: 604.18
• IUPAC Name: (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide
• SMILES: CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCN(c4ccc(Cl)cc4)CC3)c2)s/c1=C(/C#N)C(=O)NCC#N
• InChI: InChI=1S/C29H29ClN8O3S/c1-2-38-28(41)25(42-29(38)24(17-32)27(40)33-11-10-31)18-34-21-4-3-5-22(16-21)35-26(39)19-36-12-14-37(15-13-36)23-8-6-20(30)7-9-23/h3-9,16,18,34H,2,11-15,19H2,1H3,(H,33,40)(H,35,39)/b25-18+,29-24-
• InChIKey: XTDHDAQHINXJOZ-FXZGTVGXSA-N
• XLogP: 1.51
• TPSA: 146.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.12
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide?

The IUPAC name of (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide (CID 58796431) is (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide.

What is the SMILES notation for (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide?

The canonical SMILES for (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCN(c4ccc(Cl)cc4)CC3)c2)s/c1=C(/C#N)C(=O)NCC#N.

What is the InChIKey of (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide?

The InChIKey is XTDHDAQHINXJOZ-FXZGTVGXSA-N. The full InChI is InChI=1S/C29H29ClN8O3S/c1-2-38-28(41)25(42-29(38)24(17-32)27(40)33-11-10-31)18-34-21-4-3-5-22(16-21)35-26(39)19-36-12-14-37(15-13-36)23-8-6-20(30)7-9-23/h3-9,16,18,34H,2,11-15,19H2,1H3,(H,33,40)(H,35,39)/b25-18+,29-24-.

What are the key properties of (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide?

(2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide has a molecular weight of 605.12 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide is sourced from PubChem (CID 58796431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).