3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid

C27H26F2N2O5S — CID 90889015

About 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid

3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid (PubChem CID 90889015) has the molecular formula C27H26F2N2O5S and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 90889015
• Molecular Formula: C27H26F2N2O5S
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.15
• IUPAC Name: 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
• SMILES: CCOCCCc1cccc2c1CCc1sc(NC(=O)c3cc(F)c(C=C(OC)C(=O)O)c(F)c3)nc1-2
• InChI: InChI=1S/C27H26F2N2O5S/c1-3-36-11-5-7-15-6-4-8-18-17(15)9-10-23-24(18)30-27(37-23)31-25(32)16-12-20(28)19(21(29)13-16)14-22(35-2)26(33)34/h4,6,8,12-14H,3,5,7,9-11H2,1-2H3,(H,33,34)(H,30,31,32)
• InChIKey: NSCWDOQMYBAEOX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid (CID 90889015) is 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid.

What is the SMILES notation for 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

The canonical SMILES for 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid is CCOCCCc1cccc2c1CCc1sc(NC(=O)c3cc(F)c(C=C(OC)C(=O)O)c(F)c3)nc1-2.

What is the InChIKey of 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

The InChIKey is NSCWDOQMYBAEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O5S/c1-3-36-11-5-7-15-6-4-8-18-17(15)9-10-23-24(18)30-27(37-23)31-25(32)16-12-20(28)19(21(29)13-16)14-22(35-2)26(33)34/h4,6,8,12-14H,3,5,7,9-11H2,1-2H3,(H,33,34)(H,30,31,32).

What are the key properties of 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 528.58 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-(3-ethoxypropyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 90889015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).