2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid

C18H14N2O5S3 — CID 90729183

About 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid

2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 90729183) has the molecular formula C18H14N2O5S3 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid
• PubChem CID: 90729183
• Molecular Formula: C18H14N2O5S3
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.01
• IUPAC Name: 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=CC=C=Cc2sc(=S)n(CC(=O)O)c2O)Sc2ccccc21
• InChI: InChI=1S/C18H14N2O5S3/c21-15(22)9-19-11-5-1-2-6-12(11)27-14(19)8-4-3-7-13-17(25)20(10-16(23)24)18(26)28-13/h1-2,4-8,25H,9-10H2,(H,21,22)(H,23,24)
• InChIKey: FMCYAEBXHXDOEN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 103.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid?

The IUPAC name of 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid (CID 90729183) is 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid?

The canonical SMILES for 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid is O=C(O)CN1C(=CC=C=Cc2sc(=S)n(CC(=O)O)c2O)Sc2ccccc21.

What is the InChIKey of 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid?

The InChIKey is FMCYAEBXHXDOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S3/c21-15(22)9-19-11-5-1-2-6-12(11)27-14(19)8-4-3-7-13-17(25)20(10-16(23)24)18(26)28-13/h1-2,4-8,25H,9-10H2,(H,21,22)(H,23,24).

What are the key properties of 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid?

2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 434.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]buta-2,3-dienylidene]-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 90729183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).