(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

C32H43N3O2S3 — CID 102525010

IUPAC(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
SMILESCCCCCCCCCc1csc(-c2nc(CCCCCCCCC)c(-c3ccc(/C=C(\C#N)C(=O)O)s3)s2)n1
InChIInChI=1S/C32H43N3O2S3/c1-3-5-7-9-11-13-15-17-25-23-38-30(34-25)31-35-27(18-16-14-12-10-8-6-4-2)29(40-31)28-20-19-26(39-28)21-24(22-33)32(36)37/h19-21,23H,3-18H2,1-2H3,(H,36,37)/b24-21+
InChIKeyZWUIBUPFALGFPB-DARPEHSRSA-N
MW597.92 g/mol
LogP10.57
Rot. Bonds20

About (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

(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 (PubChem CID 102525010) has the molecular formula C32H43N3O2S3 and a molecular weight of 597.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102525010
Molecular FormulaC32H43N3O2S3
Molecular Weight597.92 g/mol
Exact Mass597.25
IUPAC Name(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
SMILESCCCCCCCCCc1csc(-c2nc(CCCCCCCCC)c(-c3ccc(/C=C(\C#N)C(=O)O)s3)s2)n1
InChIInChI=1S/C32H43N3O2S3/c1-3-5-7-9-11-13-15-17-25-23-38-30(34-25)31-35-27(18-16-14-12-10-8-6-4-2)29(40-31)28-20-19-26(39-28)21-24(22-33)32(36)37/h19-21,23H,3-18H2,1-2H3,(H,36,37)/b24-21+
InChIKeyZWUIBUPFALGFPB-DARPEHSRSA-N
XLogP10.57
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.92
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCc1csc(-c2nc(CCCCCCCCC)c(-c3ccc(/C=C(\C#N)C(=O)O)s3)s2)n1.
What is the InChIKey of (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?
The InChIKey is ZWUIBUPFALGFPB-DARPEHSRSA-N. The full InChI is InChI=1S/C32H43N3O2S3/c1-3-5-7-9-11-13-15-17-25-23-38-30(34-25)31-35-27(18-16-14-12-10-8-6-4-2)29(40-31)28-20-19-26(39-28)21-24(22-33)32(36)37/h19-21,23H,3-18H2,1-2H3,(H,36,37)/b24-21+.
What are the key properties of (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?
(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 has a molecular weight of 597.92 g/mol, XLogP of 10.57, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102525010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).