2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C44H47NO5S — CID 118310959

About 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118310959) has the molecular formula C44H47NO5S and a molecular weight of 701.93 g/mol. Its IUPAC name is 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118310959
• Molecular Formula: C44H47NO5S
• Molecular Weight: 701.93 g/mol
• Exact Mass: 701.32
• IUPAC Name: 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=CCC1CCOc2ccc(-c3c(C(OC(C)(C)C)C(=O)O)c(C)cc4nc(-c5cccc(-c6cccc(C)c6)c5O[C@@H](C)CC=C)sc34)cc21
• InChI: InChI=1S/C44H47NO5S/c1-9-13-28(5)49-39-32(30-16-11-15-26(3)23-30)17-12-18-33(39)42-45-35-24-27(4)37(40(43(46)47)50-44(6,7)8)38(41(35)51-42)31-19-20-36-34(25-31)29(14-10-2)21-22-48-36/h9-12,15-20,23-25,28-29,40H,1-2,13-14,21-22H2,3-8H3,(H,46,47)/t28-,29?,40?/m0/s1
• InChIKey: XGQRTNOBOHBCQH-MSPWOAQHSA-N
• XLogP: 11.64
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.93
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118310959) is 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=CCC1CCOc2ccc(-c3c(C(OC(C)(C)C)C(=O)O)c(C)cc4nc(-c5cccc(-c6cccc(C)c6)c5O[C@@H](C)CC=C)sc34)cc21.

What is the InChIKey of 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XGQRTNOBOHBCQH-MSPWOAQHSA-N. The full InChI is InChI=1S/C44H47NO5S/c1-9-13-28(5)49-39-32(30-16-11-15-26(3)23-30)17-12-18-33(39)42-45-35-24-27(4)37(40(43(46)47)50-44(6,7)8)38(41(35)51-42)31-19-20-36-34(25-31)29(14-10-2)21-22-48-36/h9-12,15-20,23-25,28-29,40H,1-2,13-14,21-22H2,3-8H3,(H,46,47)/t28-,29?,40?/m0/s1.

What are the key properties of 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 701.93 g/mol, XLogP of 11.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-2-[3-(3-methylphenyl)-2-[(2S)-pent-4-en-2-yl]oxyphenyl]-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118310959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).