(2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C25H27N7O2S — CID 44622520

About (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 44622520) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 44622520
• Molecular Formula: C25H27N7O2S
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.19
• IUPAC Name: (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: CCn1c(=O)/c(=C/Nc2ccc3c(c2)c(CN2CCCC2)cn3C)s/c1=C(\C#N)C(=O)NCC#N
• InChI: InChI=1S/C25H27N7O2S/c1-3-32-24(34)22(35-25(32)20(13-27)23(33)28-9-8-26)14-29-18-6-7-21-19(12-18)17(15-30(21)2)16-31-10-4-5-11-31/h6-7,12,14-15,29H,3-5,9-11,16H2,1-2H3,(H,28,33)/b22-14-,25-20+
• InChIKey: NFNXJMUHDQFIOX-NBFZTXNHSA-N
• XLogP: 1.18
• TPSA: 118.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 44622520) is (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCn1c(=O)/c(=C/Nc2ccc3c(c2)c(CN2CCCC2)cn3C)s/c1=C(\C#N)C(=O)NCC#N.

What is the InChIKey of (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is NFNXJMUHDQFIOX-NBFZTXNHSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-3-32-24(34)22(35-25(32)20(13-27)23(33)28-9-8-26)14-29-18-6-7-21-19(12-18)17(15-30(21)2)16-31-10-4-5-11-31/h6-7,12,14-15,29H,3-5,9-11,16H2,1-2H3,(H,28,33)/b22-14-,25-20+.

What are the key properties of (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

(2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 489.61 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-cyano-N-(cyanomethyl)-2-[(5Z)-3-ethyl-5-[[[1-methyl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 44622520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).