[9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate

C39H38FN5O5S — CID 89135003

About [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate

[9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate (PubChem CID 89135003) has the molecular formula C39H38FN5O5S and a molecular weight of 707.83 g/mol. Its IUPAC name is [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate.

Molecular Properties

• Compound Name: [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate
• PubChem CID: 89135003
• Molecular Formula: C39H38FN5O5S
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.26
• IUPAC Name: [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate
• SMILES: CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2(OC=O)c1cccc(C(=O)NCCCCCCOc2cc3sc(C#N)nc3cc2F)c1
• InChI: InChI=1S/C39H38FN5O5S/c1-44(2)27-12-14-29-33(19-27)50-34-20-28(45(3)4)13-15-30(34)39(29,49-24-46)26-11-9-10-25(18-26)38(47)42-16-7-5-6-8-17-48-35-22-36-32(21-31(35)40)43-37(23-41)51-36/h9-15,18-22,24H,5-8,16-17H2,1-4H3,(H,42,47)
• InChIKey: LOKGILVIIBDGIC-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 117.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate?

The IUPAC name of [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate (CID 89135003) is [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate.

What is the SMILES notation for [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate?

The canonical SMILES for [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2(OC=O)c1cccc(C(=O)NCCCCCCOc2cc3sc(C#N)nc3cc2F)c1.

What is the InChIKey of [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate?

The InChIKey is LOKGILVIIBDGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN5O5S/c1-44(2)27-12-14-29-33(19-27)50-34-20-28(45(3)4)13-15-30(34)39(29,49-24-46)26-11-9-10-25(18-26)38(47)42-16-7-5-6-8-17-48-35-22-36-32(21-31(35)40)43-37(23-41)51-36/h9-15,18-22,24H,5-8,16-17H2,1-4H3,(H,42,47).

What are the key properties of [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate?

[9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate has a molecular weight of 707.83 g/mol, XLogP of 7.38, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[3-[6-[(2-cyano-5-fluoro-1,3-benzothiazol-6-yl)oxy]hexylcarbamoyl]phenyl]-3,6-bis(dimethylamino)xanthen-9-yl] formate is sourced from PubChem (CID 89135003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).