1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea

C29H23ClFN5O2S — CID 90062986

About 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea

1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea (PubChem CID 90062986) has the molecular formula C29H23ClFN5O2S and a molecular weight of 560.05 g/mol. Its IUPAC name is 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
• PubChem CID: 90062986
• Molecular Formula: C29H23ClFN5O2S
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.12
• IUPAC Name: 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
• SMILES: CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(-c3ccc(F)cc3)c21
• InChI: InChI=1S/C29H23ClFN5O2S/c1-29(2)15-36(25-22(37)13-11-18(24(25)29)16-7-9-17(31)10-8-16)21-6-4-3-5-19(21)32-27(38)35-28-33-20-12-14-23(30)34-26(20)39-28/h3-14,37H,15H2,1-2H3,(H2,32,33,35,38)
• InChIKey: OGCXTBNXXPGJEE-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea?

The IUPAC name of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea (CID 90062986) is 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea?

The canonical SMILES for 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(-c3ccc(F)cc3)c21.

What is the InChIKey of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea?

The InChIKey is OGCXTBNXXPGJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5O2S/c1-29(2)15-36(25-22(37)13-11-18(24(25)29)16-7-9-17(31)10-8-16)21-6-4-3-5-19(21)32-27(38)35-28-33-20-12-14-23(30)34-26(20)39-28/h3-14,37H,15H2,1-2H3,(H2,32,33,35,38).

What are the key properties of 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea?

1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea has a molecular weight of 560.05 g/mol, XLogP of 7.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 90062986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).