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

C33H27ClF2N4O2S2 — CID 144565826

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

1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea (PubChem CID 144565826) has the molecular formula C33H27ClF2N4O2S2 and a molecular weight of 649.19 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
• PubChem CID: 144565826
• Molecular Formula: C33H27ClF2N4O2S2
• Molecular Weight: 649.19 g/mol
• Exact Mass: 648.12
• IUPAC Name: 1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
• SMILES: C=C(NC(=O)Nc1ccccc1N1CC(C)(C)c2c(-c3nc4cc(F)ccc4s3)c(F)cc(O)c21)Sc1cc(Cl)ccc1C
• InChI: InChI=1S/C33H27ClF2N4O2S2/c1-17-9-10-19(34)13-27(17)43-18(2)37-32(42)39-22-7-5-6-8-24(22)40-16-33(3,4)29-28(21(36)15-25(41)30(29)40)31-38-23-14-20(35)11-12-26(23)44-31/h5-15,41H,2,16H2,1,3-4H3,(H2,37,39,42)
• InChIKey: SFVMKDYLPQEAOJ-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.19
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea (CID 144565826) is 1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea.

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

The canonical SMILES for 1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea is C=C(NC(=O)Nc1ccccc1N1CC(C)(C)c2c(-c3nc4cc(F)ccc4s3)c(F)cc(O)c21)Sc1cc(Cl)ccc1C.

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

The InChIKey is SFVMKDYLPQEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF2N4O2S2/c1-17-9-10-19(34)13-27(17)43-18(2)37-32(42)39-22-7-5-6-8-24(22)40-16-33(3,4)29-28(21(36)15-25(41)30(29)40)31-38-23-14-20(35)11-12-26(23)44-31/h5-15,41H,2,16H2,1,3-4H3,(H2,37,39,42).

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

1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea has a molecular weight of 649.19 g/mol, XLogP of 9.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 144565826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).