2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide

C32H32N2O5S2 — CID 89491281

IUPAC2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCOc1cc(OCC(=O)NCCc2ccccc2)cc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C32H32N2O5S2/c1-37-25-15-23(16-26(17-25)38-19-30(35)33-12-11-20-5-3-2-4-6-20)28-10-9-24(39-28)18-29-31(36)34(32(40)41-29)27-14-21-7-8-22(27)13-21/h2-6,9-10,15-18,21-22,27H,7-8,11-14,19H2,1H3,(H,33,35)/b29-18-
InChIKeyUKXBBTLDAMKHOK-MIXAMLLLSA-N
MW588.75 g/mol
LogP6.08
Rot. Bonds10

About 2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide

2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 89491281) has the molecular formula C32H32N2O5S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide
PubChem CID89491281
Molecular FormulaC32H32N2O5S2
Molecular Weight588.75 g/mol
Exact Mass588.18
IUPAC Name2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCOc1cc(OCC(=O)NCCc2ccccc2)cc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C32H32N2O5S2/c1-37-25-15-23(16-26(17-25)38-19-30(35)33-12-11-20-5-3-2-4-6-20)28-10-9-24(39-28)18-29-31(36)34(32(40)41-29)27-14-21-7-8-22(27)13-21/h2-6,9-10,15-18,21-22,27H,7-8,11-14,19H2,1H3,(H,33,35)/b29-18-
InChIKeyUKXBBTLDAMKHOK-MIXAMLLLSA-N
XLogP6.08
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide (CID 89491281) is 2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide is COc1cc(OCC(=O)NCCc2ccccc2)cc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.
What is the InChIKey of 2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is UKXBBTLDAMKHOK-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H32N2O5S2/c1-37-25-15-23(16-26(17-25)38-19-30(35)33-12-11-20-5-3-2-4-6-20)28-10-9-24(39-28)18-29-31(36)34(32(40)41-29)27-14-21-7-8-22(27)13-21/h2-6,9-10,15-18,21-22,27H,7-8,11-14,19H2,1H3,(H,33,35)/b29-18-.
What are the key properties of 2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 588.75 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-5-methoxyphenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 89491281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).