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

C23H22F2N4O3S — CID 142493824

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

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea (PubChem CID 142493824) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea
• PubChem CID: 142493824
• Molecular Formula: C23H22F2N4O3S
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.14
• IUPAC Name: 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea
• SMILES: COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3nc4c(C)cccc4s3)CC2)c(F)c1
• InChI: InChI=1S/C23H22F2N4O3S/c1-11-4-3-5-16-18(11)27-21(33-16)23(6-7-23)29-22(31)28-19-13(10-26-20(19)30)17-14(24)8-12(32-2)9-15(17)25/h3-5,8-9,13,19H,6-7,10H2,1-2H3,(H,26,30)(H2,28,29,31)/t13-,19-/m0/s1
• InChIKey: WEKHSWCRLIDLOW-DJJJIMSYSA-N
• XLogP: 3.46
• 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	472.52
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea (CID 142493824) is 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3nc4c(C)cccc4s3)CC2)c(F)c1.

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

The InChIKey is WEKHSWCRLIDLOW-DJJJIMSYSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c1-11-4-3-5-16-18(11)27-21(33-16)23(6-7-23)29-22(31)28-19-13(10-26-20(19)30)17-14(24)8-12(32-2)9-15(17)25/h3-5,8-9,13,19H,6-7,10H2,1-2H3,(H,26,30)(H2,28,29,31)/t13-,19-/m0/s1.

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

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea has a molecular weight of 472.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea is sourced from PubChem (CID 142493824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).