2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid

C23H18ClF2N5O5S — CID 146344365

About 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid

2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 146344365) has the molecular formula C23H18ClF2N5O5S and a molecular weight of 549.94 g/mol. Its IUPAC name is 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 146344365
• Molecular Formula: C23H18ClF2N5O5S
• Molecular Weight: 549.94 g/mol
• Exact Mass: 549.07
• IUPAC Name: 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid
• SMILES: CCOC(=O)C1=C(C2CN(c3nc(C(=O)O)co3)C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C23H18ClF2N5O5S/c1-2-35-22(34)14-17(10-7-31(8-10)23-28-13(9-36-23)21(32)33)29-19(20-27-5-6-37-20)30-18(14)11-3-4-12(25)16(26)15(11)24/h3-6,9-10,18H,2,7-8H2,1H3,(H,29,30)(H,32,33)
• InChIKey: OZCWCCUOKNLSNT-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 130.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.94
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid (CID 146344365) is 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid is CCOC(=O)C1=C(C2CN(c3nc(C(=O)O)co3)C2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid?

The InChIKey is OZCWCCUOKNLSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O5S/c1-2-35-22(34)14-17(10-7-31(8-10)23-28-13(9-36-23)21(32)33)29-19(20-27-5-6-37-20)30-18(14)11-3-4-12(25)16(26)15(11)24/h3-6,9-10,18H,2,7-8H2,1H3,(H,29,30)(H,32,33).

What are the key properties of 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid?

2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 549.94 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]azetidin-1-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 146344365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).