1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea

C31H29ClFN5O3S — CID 73052350

About 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea

1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea (PubChem CID 73052350) has the molecular formula C31H29ClFN5O3S and a molecular weight of 606.12 g/mol. Its IUPAC name is 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea
• PubChem CID: 73052350
• Molecular Formula: C31H29ClFN5O3S
• Molecular Weight: 606.12 g/mol
• Exact Mass: 605.17
• IUPAC Name: 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea
• SMILES: CC(C)(C)c1nc(-c2c(F)cc(O)c3c2C(C)(C)CN3c2ccccc2NC(=O)Nc2nc3ccc(Cl)cc3s2)co1
• InChI: InChI=1S/C31H29ClFN5O3S/c1-30(2,3)27-34-20(14-41-27)24-17(33)13-22(39)26-25(24)31(4,5)15-38(26)21-9-7-6-8-18(21)35-28(40)37-29-36-19-11-10-16(32)12-23(19)42-29/h6-14,39H,15H2,1-5H3,(H2,35,36,37,40)
• InChIKey: SKIXXEVCKJJYKC-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 103.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.12
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea?

The IUPAC name of 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea (CID 73052350) is 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea.

What is the SMILES notation for 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea?

The canonical SMILES for 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea is CC(C)(C)c1nc(-c2c(F)cc(O)c3c2C(C)(C)CN3c2ccccc2NC(=O)Nc2nc3ccc(Cl)cc3s2)co1.

What is the InChIKey of 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea?

The InChIKey is SKIXXEVCKJJYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O3S/c1-30(2,3)27-34-20(14-41-27)24-17(33)13-22(39)26-25(24)31(4,5)15-38(26)21-9-7-6-8-18(21)35-28(40)37-29-36-19-11-10-16(32)12-23(19)42-29/h6-14,39H,15H2,1-5H3,(H2,35,36,37,40).

What are the key properties of 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea?

1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea has a molecular weight of 606.12 g/mol, XLogP of 8.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 73052350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).