ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C23H28N2O4S2 — CID 2530628

About ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2530628) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 2530628
• Molecular Formula: C23H28N2O4S2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.15
• IUPAC Name: ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C=c1\s/c(=C\c2ccc(SC)cc2)c(=O)n1CC(=O)N1CCC(C)CC1
• InChI: InChI=1S/C23H28N2O4S2/c1-4-29-22(27)14-21-25(15-20(26)24-11-9-16(2)10-12-24)23(28)19(31-21)13-17-5-7-18(30-3)8-6-17/h5-8,13-14,16H,4,9-12,15H2,1-3H3/b19-13-,21-14-
• InChIKey: KUIIBXAKZCMGJU-XKIZZEDSSA-N
• XLogP: 2.06
• TPSA: 68.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2530628) is ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1\s/c(=C\c2ccc(SC)cc2)c(=O)n1CC(=O)N1CCC(C)CC1.

What is the InChIKey of ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is KUIIBXAKZCMGJU-XKIZZEDSSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-4-29-22(27)14-21-25(15-20(26)24-11-9-16(2)10-12-24)23(28)19(31-21)13-17-5-7-18(30-3)8-6-17/h5-8,13-14,16H,4,9-12,15H2,1-3H3/b19-13-,21-14-.

What are the key properties of ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 460.62 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2530628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).