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

C26H23ClFN5O2S2 — CID 144565731

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

1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea (PubChem CID 144565731) has the molecular formula C26H23ClFN5O2S2 and a molecular weight of 556.09 g/mol. Its IUPAC name is 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea
• PubChem CID: 144565731
• Molecular Formula: C26H23ClFN5O2S2
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.10
• IUPAC Name: 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea
• SMILES: CNC(=S)NC(=O)Nc1ccccc1N1CC(C)(C)c2c(-c3nc4cc(Cl)ccc4s3)c(F)cc(O)c21
• InChI: InChI=1S/C26H23ClFN5O2S2/c1-26(2)12-33(17-7-5-4-6-15(17)31-24(35)32-25(36)29-3)22-18(34)11-14(28)20(21(22)26)23-30-16-10-13(27)8-9-19(16)37-23/h4-11,34H,12H2,1-3H3,(H3,29,31,32,35,36)
• InChIKey: NYOJXRJKUSLYCI-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 89.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea (CID 144565731) is 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea.

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

The canonical SMILES for 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea is CNC(=S)NC(=O)Nc1ccccc1N1CC(C)(C)c2c(-c3nc4cc(Cl)ccc4s3)c(F)cc(O)c21.

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

The InChIKey is NYOJXRJKUSLYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O2S2/c1-26(2)12-33(17-7-5-4-6-15(17)31-24(35)32-25(36)29-3)22-18(34)11-14(28)20(21(22)26)23-30-16-10-13(27)8-9-19(16)37-23/h4-11,34H,12H2,1-3H3,(H3,29,31,32,35,36).

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

1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea has a molecular weight of 556.09 g/mol, XLogP of 6.52, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea is sourced from PubChem (CID 144565731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).