2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C41H46N10O8S2 — CID 160837971

About 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate

2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 160837971) has the molecular formula C41H46N10O8S2 and a molecular weight of 871.01 g/mol. Its IUPAC name is 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 160837971
• Molecular Formula: C41H46N10O8S2
• Molecular Weight: 871.01 g/mol
• Exact Mass: 870.29
• IUPAC Name: 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: C=CCOC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)C(C)(C)C)n2)c(=O)n1CC.CCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(NC(=O)C(C)(C)C)n2)c1=O
• InChI: InChI=1S/C22H25N5O4S.C19H21N5O4S/c1-6-11-31-20(29)14(12-23)19-27(7-2)18(28)15(32-19)13-24-16-9-8-10-17(25-16)26-21(30)22(3,4)5;1-5-24-15(25)12(29-16(24)11(9-20)17(26)27)10-21-13-7-6-8-14(22-13)23-18(28)19(2,3)4/h6,8-10,13H,1,7,11H2,2-5H3,(H2,24,25,26,30);6-8,10H,5H2,1-4H3,(H,26,27)(H2,21,22,23,28)
• InChIKey: SHQPVDGKCLSSSD-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 263.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.01
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 160837971) is 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate is C=CCOC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)C(C)(C)C)n2)c(=O)n1CC.CCn1c(=C(C#N)C(=O)O)sc(=CNc2cccc(NC(=O)C(C)(C)C)n2)c1=O.

What is the InChIKey of 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is SHQPVDGKCLSSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S.C19H21N5O4S/c1-6-11-31-20(29)14(12-23)19-27(7-2)18(28)15(32-19)13-24-16-9-8-10-17(25-16)26-21(30)22(3,4)5;1-5-24-15(25)12(29-16(24)11(9-20)17(26)27)10-21-13-7-6-8-14(22-13)23-18(28)19(2,3)4/h6,8-10,13H,1,7,11H2,2-5H3,(H2,24,25,26,30);6-8,10H,5H2,1-4H3,(H,26,27)(H2,21,22,23,28).

What are the key properties of 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 871.01 g/mol, XLogP of 2.48, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;prop-2-enyl 2-cyano-2-[5-[[[6-(2,2-dimethylpropanoylamino)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 160837971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).