2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid

C35H28F2N5O5S- — CID 156731153

About 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid

2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid (PubChem CID 156731153) has the molecular formula C35H28F2N5O5S- and a molecular weight of 668.70 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid
• PubChem CID: 156731153
• Molecular Formula: C35H28F2N5O5S-
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.18
• IUPAC Name: 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid
• SMILES: C=C1C=C[C-](COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@H](OC)C(=O)Nc4nccs4)c(F)c3)n2)C(F)=C1
• InChI: InChI=1S/C35H28F2N5O5S/c1-20-6-7-24(25(36)14-20)19-47-32-5-3-4-27(40-32)22-9-8-21(26(37)15-22)17-31-39-28-11-10-23(34(44)45)16-29(28)42(31)18-30(46-2)33(43)41-35-38-12-13-48-35/h3-16,30H,1,17-19H2,2H3,(H,44,45)(H,38,41,43)/q-1/t30-/m0/s1
• InChIKey: VTAUSKFXARSMDN-PMERELPUSA-N
• XLogP: 6.57
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid (CID 156731153) is 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid is C=C1C=C[C-](COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@H](OC)C(=O)Nc4nccs4)c(F)c3)n2)C(F)=C1.

What is the InChIKey of 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid?

The InChIKey is VTAUSKFXARSMDN-PMERELPUSA-N. The full InChI is InChI=1S/C35H28F2N5O5S/c1-20-6-7-24(25(36)14-20)19-47-32-5-3-4-27(40-32)22-9-8-21(26(37)15-22)17-31-39-28-11-10-23(34(44)45)16-29(28)42(31)18-30(46-2)33(43)41-35-38-12-13-48-35/h3-16,30H,1,17-19H2,2H3,(H,44,45)(H,38,41,43)/q-1/t30-/m0/s1.

What are the key properties of 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid?

2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid has a molecular weight of 668.70 g/mol, XLogP of 6.57, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-fluoro-4-[6-[(2-fluoro-4-methylidenecyclohexa-2,5-dien-1-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).