2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C28H30N2O5S — CID 145432868

IUPAC2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C2\C(=O)N(CC3CCCCC3)c3ccc(C#CC4CCCCC4)cc32)C1=O
InChIInChI=1S/C28H30N2O5S/c31-23(32)17-30-27(34)25(36-28(30)35)24-21-15-19(12-11-18-7-3-1-4-8-18)13-14-22(21)29(26(24)33)16-20-9-5-2-6-10-20/h13-15,18,20H,1-10,16-17H2,(H,31,32)/b25-24-
InChIKeyRPDLJWBIAOHCPQ-IZHYLOQSSA-N
MW506.62 g/mol
LogP5.04
Rot. Bonds4

About 2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 145432868) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID145432868
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C2\C(=O)N(CC3CCCCC3)c3ccc(C#CC4CCCCC4)cc32)C1=O
InChIInChI=1S/C28H30N2O5S/c31-23(32)17-30-27(34)25(36-28(30)35)24-21-15-19(12-11-18-7-3-1-4-8-18)13-14-22(21)29(26(24)33)16-20-9-5-2-6-10-20/h13-15,18,20H,1-10,16-17H2,(H,31,32)/b25-24-
InChIKeyRPDLJWBIAOHCPQ-IZHYLOQSSA-N
XLogP5.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 145432868) is 2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CC3CCCCC3)c3ccc(C#CC4CCCCC4)cc32)C1=O.
What is the InChIKey of 2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RPDLJWBIAOHCPQ-IZHYLOQSSA-N. The full InChI is InChI=1S/C28H30N2O5S/c31-23(32)17-30-27(34)25(36-28(30)35)24-21-15-19(12-11-18-7-3-1-4-8-18)13-14-22(21)29(26(24)33)16-20-9-5-2-6-10-20/h13-15,18,20H,1-10,16-17H2,(H,31,32)/b25-24-.
What are the key properties of 2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 506.62 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 145432868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).