2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide

C29H26N6O3S — CID 89384050

IUPAC2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide
SMILESCCn1c(=C=C(C#N)C(=O)NCC#N)sc(=C=CNc2cccc(CCN3CCOc4ccccc43)c2)c1=O
InChIInChI=1S/C29H26N6O3S/c1-2-35-27(19-22(20-31)28(36)33-14-12-30)39-26(29(35)37)10-13-32-23-7-5-6-21(18-23)11-15-34-16-17-38-25-9-4-3-8-24(25)34/h3-9,13,18,32H,2,11,14-17H2,1H3,(H,33,36)
InChIKeyZBCJQHIJTOUJHF-UHFFFAOYSA-N
MW538.63 g/mol
LogP1.85
Rot. Bonds8

About 2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide

2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide (PubChem CID 89384050) has the molecular formula C29H26N6O3S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide
PubChem CID89384050
Molecular FormulaC29H26N6O3S
Molecular Weight538.63 g/mol
Exact Mass538.18
IUPAC Name2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide
SMILESCCn1c(=C=C(C#N)C(=O)NCC#N)sc(=C=CNc2cccc(CCN3CCOc4ccccc43)c2)c1=O
InChIInChI=1S/C29H26N6O3S/c1-2-35-27(19-22(20-31)28(36)33-14-12-30)39-26(29(35)37)10-13-32-23-7-5-6-21(18-23)11-15-34-16-17-38-25-9-4-3-8-24(25)34/h3-9,13,18,32H,2,11,14-17H2,1H3,(H,33,36)
InChIKeyZBCJQHIJTOUJHF-UHFFFAOYSA-N
XLogP1.85
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide?
The IUPAC name of 2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide (CID 89384050) is 2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide is CCn1c(=C=C(C#N)C(=O)NCC#N)sc(=C=CNc2cccc(CCN3CCOc4ccccc43)c2)c1=O.
What is the InChIKey of 2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide?
The InChIKey is ZBCJQHIJTOUJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3S/c1-2-35-27(19-22(20-31)28(36)33-14-12-30)39-26(29(35)37)10-13-32-23-7-5-6-21(18-23)11-15-34-16-17-38-25-9-4-3-8-24(25)34/h3-9,13,18,32H,2,11,14-17H2,1H3,(H,33,36).
What are the key properties of 2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide?
2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide has a molecular weight of 538.63 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(cyanomethyl)-3-[5-[2-[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide is sourced from PubChem (CID 89384050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).