(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide

C27H34N6O3S — CID 58796027

About (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide

(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide (PubChem CID 58796027) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide
• PubChem CID: 58796027
• Molecular Formula: C27H34N6O3S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.24
• IUPAC Name: (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide
• SMILES: C#CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(N(C)C(=O)CN(C(C)C)C(C)C)c2)c(=O)n1CC
• InChI: InChI=1S/C27H34N6O3S/c1-8-13-29-25(35)22(15-28)27-32(9-2)26(36)23(37-27)16-30-20-11-10-12-21(14-20)31(7)24(34)17-33(18(3)4)19(5)6/h1,10-12,14,16,18-19,30H,9,13,17H2,2-7H3,(H,29,35)/b23-16+,27-22-
• InChIKey: GBTWKHJAHGEJHO-JIFOYFBGSA-N
• XLogP: 1.29
• TPSA: 110.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

The IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide (CID 58796027) is (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide.

What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

The canonical SMILES for (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide is C#CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(N(C)C(=O)CN(C(C)C)C(C)C)c2)c(=O)n1CC.

What is the InChIKey of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

The InChIKey is GBTWKHJAHGEJHO-JIFOYFBGSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-8-13-29-25(35)22(15-28)27-32(9-2)26(36)23(37-27)16-30-20-11-10-12-21(14-20)31(7)24(34)17-33(18(3)4)19(5)6/h1,10-12,14,16,18-19,30H,9,13,17H2,2-7H3,(H,29,35)/b23-16+,27-22-.

What are the key properties of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide has a molecular weight of 522.68 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-[di(propan-2-yl)amino]acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide is sourced from PubChem (CID 58796027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).