ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate

C21H18N2O6S2 — CID 2452011

About ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2452011) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 2452011
• Molecular Formula: C21H18N2O6S2
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.06
• IUPAC Name: ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N2O6S2/c1-2-27-20(25)9-19-23(21(26)17(31-19)7-13-5-6-30-11-13)10-18(24)22-14-3-4-15-16(8-14)29-12-28-15/h3-9,11H,2,10,12H2,1H3,(H,22,24)/b17-7+,19-9-
• InChIKey: KQFFZUUCGDVAGO-MLOQNGDNSA-N
• XLogP: 1.51
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate (CID 2452011) is ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is KQFFZUUCGDVAGO-MLOQNGDNSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c1-2-27-20(25)9-19-23(21(26)17(31-19)7-13-5-6-30-11-13)10-18(24)22-14-3-4-15-16(8-14)29-12-28-15/h3-9,11H,2,10,12H2,1H3,(H,22,24)/b17-7+,19-9-.

What are the key properties of ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate?

ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 458.52 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(5E)-3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2452011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).