2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile

C28H27BrN4O6S — CID 4213390

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile

2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile (PubChem CID 4213390) has the molecular formula C28H27BrN4O6S and a molecular weight of 627.52 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
• PubChem CID: 4213390
• Molecular Formula: C28H27BrN4O6S
• Molecular Weight: 627.52 g/mol
• Exact Mass: 626.08
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
• SMILES: CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(Br)c(O)c(OC)c3)c(=O)n2Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C28H27BrN4O6S/c1-3-31-6-8-32(9-7-31)26(35)19(14-30)28-33(15-17-4-5-21-22(11-17)39-16-38-21)27(36)24(40-28)13-18-10-20(29)25(34)23(12-18)37-2/h4-5,10-13,34H,3,6-9,15-16H2,1-2H3
• InChIKey: UVMOFVCPFNKIKN-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 117.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.52
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile (CID 4213390) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile.

What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile is CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(Br)c(O)c(OC)c3)c(=O)n2Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?

The InChIKey is UVMOFVCPFNKIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O6S/c1-3-31-6-8-32(9-7-31)26(35)19(14-30)28-33(15-17-4-5-21-22(11-17)39-16-38-21)27(36)24(40-28)13-18-10-20(29)25(34)23(12-18)37-2/h4-5,10-13,34H,3,6-9,15-16H2,1-2H3.

What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile?

2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile has a molecular weight of 627.52 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 4213390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).