2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C32H31N3O6S2 — CID 123666478

About 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 123666478) has the molecular formula C32H31N3O6S2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 123666478
• Molecular Formula: C32H31N3O6S2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.17
• IUPAC Name: 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: C=c1c(C)c(O)c(=C)c(C(C)(C)CC(=O)Nc2ccc(COc3ccc4nc(C5=NC(C(=O)O)CS5)sc4c3)cc2)c1O
• InChI: InChI=1S/C32H31N3O6S2/c1-16-17(2)28(38)26(18(3)27(16)37)32(4,5)13-25(36)33-20-8-6-19(7-9-20)14-41-21-10-11-22-24(12-21)43-30(34-22)29-35-23(15-42-29)31(39)40/h6-12,23,37-38H,2-3,13-15H2,1,4-5H3,(H,33,36)(H,39,40)
• InChIKey: IPUKYJFFNGNSJO-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 123666478) is 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is C=c1c(C)c(O)c(=C)c(C(C)(C)CC(=O)Nc2ccc(COc3ccc4nc(C5=NC(C(=O)O)CS5)sc4c3)cc2)c1O.

What is the InChIKey of 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is IPUKYJFFNGNSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O6S2/c1-16-17(2)28(38)26(18(3)27(16)37)32(4,5)13-25(36)33-20-8-6-19(7-9-20)14-41-21-10-11-22-24(12-21)43-30(34-22)29-35-23(15-42-29)31(39)40/h6-12,23,37-38H,2-3,13-15H2,1,4-5H3,(H,33,36)(H,39,40).

What are the key properties of 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 617.75 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[[3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123666478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).