1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

C22H19ClF2N4O3S — CID 142493844

About 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 142493844) has the molecular formula C22H19ClF2N4O3S and a molecular weight of 492.94 g/mol. Its IUPAC name is 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
• PubChem CID: 142493844
• Molecular Formula: C22H19ClF2N4O3S
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.08
• IUPAC Name: 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
• SMILES: COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3nc4cccc(Cl)c4s3)CC2)c(F)c1
• InChI: InChI=1S/C22H19ClF2N4O3S/c1-32-10-7-13(24)16(14(25)8-10)11-9-26-19(30)17(11)28-21(31)29-22(5-6-22)20-27-15-4-2-3-12(23)18(15)33-20/h2-4,7-8,11,17H,5-6,9H2,1H3,(H,26,30)(H2,28,29,31)/t11-,17-/m0/s1
• InChIKey: GQWFIUFNSBUMRP-GTNSWQLSSA-N
• XLogP: 3.81
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?

The IUPAC name of 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 142493844) is 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?

The canonical SMILES for 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3nc4cccc(Cl)c4s3)CC2)c(F)c1.

What is the InChIKey of 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?

The InChIKey is GQWFIUFNSBUMRP-GTNSWQLSSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3S/c1-32-10-7-13(24)16(14(25)8-10)11-9-26-19(30)17(11)28-21(31)29-22(5-6-22)20-27-15-4-2-3-12(23)18(15)33-20/h2-4,7-8,11,17H,5-6,9H2,1H3,(H,26,30)(H2,28,29,31)/t11-,17-/m0/s1.

What are the key properties of 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?

1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 492.94 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 142493844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).