(E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid

C36H45N3O2S4 — CID 102525009

IUPAC(E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCCc1nc(-c2nc(CCCCCCCCC)c(-c3ccc(/C=C(\C#N)C(=O)O)s3)s2)sc1-c1cccs1
InChIInChI=1S/C36H45N3O2S4/c1-3-5-7-9-11-13-15-18-28-32(30-20-17-23-42-30)44-34(38-28)35-39-29(19-16-14-12-10-8-6-4-2)33(45-35)31-22-21-27(43-31)24-26(25-37)36(40)41/h17,20-24H,3-16,18-19H2,1-2H3,(H,40,41)/b26-24+
InChIKeyVTJGUPYGTVCVKK-SHHOIMCASA-N
MW680.04 g/mol
LogP12.30
Rot. Bonds21

About (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102525009) has the molecular formula C36H45N3O2S4 and a molecular weight of 680.04 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102525009
Molecular FormulaC36H45N3O2S4
Molecular Weight680.04 g/mol
Exact Mass679.24
IUPAC Name(E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCCc1nc(-c2nc(CCCCCCCCC)c(-c3ccc(/C=C(\C#N)C(=O)O)s3)s2)sc1-c1cccs1
InChIInChI=1S/C36H45N3O2S4/c1-3-5-7-9-11-13-15-18-28-32(30-20-17-23-42-30)44-34(38-28)35-39-29(19-16-14-12-10-8-6-4-2)33(45-35)31-22-21-27(43-31)24-26(25-37)36(40)41/h17,20-24H,3-16,18-19H2,1-2H3,(H,40,41)/b26-24+
InChIKeyVTJGUPYGTVCVKK-SHHOIMCASA-N
XLogP12.30
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.04
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102453609
(E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102525010
(Z)-2-cyano-3-[5-[5-[4-hexyl-2-[4-hexyl-5-[4-(N-phenylanilino)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 177520175
(Z)-2-cyano-3-[4-hexyl-5-[4-hexyl-2-[4-hexyl-5-[3-hexyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 177615403

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid (CID 102525009) is (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCCCCc1nc(-c2nc(CCCCCCCCC)c(-c3ccc(/C=C(\C#N)C(=O)O)s3)s2)sc1-c1cccs1.
What is the InChIKey of (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is VTJGUPYGTVCVKK-SHHOIMCASA-N. The full InChI is InChI=1S/C36H45N3O2S4/c1-3-5-7-9-11-13-15-18-28-32(30-20-17-23-42-30)44-34(38-28)35-39-29(19-16-14-12-10-8-6-4-2)33(45-35)31-22-21-27(43-31)24-26(25-37)36(40)41/h17,20-24H,3-16,18-19H2,1-2H3,(H,40,41)/b26-24+.
What are the key properties of (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 680.04 g/mol, XLogP of 12.30, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102525009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).