2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid

C20H20N2O5S3 — CID 91435548

About 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid

2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 91435548) has the molecular formula C20H20N2O5S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-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]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid
• PubChem CID: 91435548
• Molecular Formula: C20H20N2O5S3
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.05
• IUPAC Name: 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid
• SMILES: CC(=Cc1sc(=S)n(CC(=O)O)c1O)CC=C1Sc2cc(C)ccc2N1CC(=O)O
• InChI: InChI=1S/C20H20N2O5S3/c1-11-3-5-13-14(7-11)29-16(21(13)9-17(23)24)6-4-12(2)8-15-19(27)22(10-18(25)26)20(28)30-15/h3,5-8,27H,4,9-10H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: BJOSMRAAGRFSLS-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 103.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	4.71
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]-3-methylbut-3-enylidene]-6-methyl-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]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid (CID 91435548) is 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-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]-3-methylbut-3-enylidene]-6-methyl-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]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid is CC(=Cc1sc(=S)n(CC(=O)O)c1O)CC=C1Sc2cc(C)ccc2N1CC(=O)O.

What is the InChIKey of 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid?

The InChIKey is BJOSMRAAGRFSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S3/c1-11-3-5-13-14(7-11)29-16(21(13)9-17(23)24)6-4-12(2)8-15-19(27)22(10-18(25)26)20(28)30-15/h3,5-8,27H,4,9-10H2,1-2H3,(H,23,24)(H,25,26).

What are the key properties of 2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid?

2-[2-[4-[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 464.59 g/mol, XLogP of 4.71, 7 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]-3-methylbut-3-enylidene]-6-methyl-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 91435548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).