methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C28H30ClFN4O7S — CID 135243788

About methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 135243788) has the molecular formula C28H30ClFN4O7S and a molecular weight of 621.09 g/mol. Its IUPAC name is methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 135243788
• Molecular Formula: C28H30ClFN4O7S
• Molecular Weight: 621.09 g/mol
• Exact Mass: 620.15
• IUPAC Name: methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)CC(C)(O)/C(O)=C1\C2COCC2N1CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1
• InChI: InChI=1S/C28H30ClFN4O7S/c1-4-41-20(35)10-28(2,38)24(36)23-16-12-40-13-19(16)34(23)11-18-21(27(37)39-3)22(15-6-5-14(30)9-17(15)29)33-25(32-18)26-31-7-8-42-26/h5-9,16,19,22,36,38H,4,10-13H2,1-3H3,(H,32,33)/b24-23-/t16?,19?,22-,28?/m0/s1
• InChIKey: NBIIDJVKDSZUKB-NKTXTFEGSA-N
• XLogP: 3.26
• TPSA: 142.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.09
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 135243788) is methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)CC(C)(O)/C(O)=C1\C2COCC2N1CC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.

What is the InChIKey of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is NBIIDJVKDSZUKB-NKTXTFEGSA-N. The full InChI is InChI=1S/C28H30ClFN4O7S/c1-4-41-20(35)10-28(2,38)24(36)23-16-12-40-13-19(16)34(23)11-18-21(27(37)39-3)22(15-6-5-14(30)9-17(15)29)33-25(32-18)26-31-7-8-42-26/h5-9,16,19,22,36,38H,4,10-13H2,1-3H3,(H,32,33)/b24-23-/t16?,19?,22-,28?/m0/s1.

What are the key properties of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 621.09 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(7Z)-7-(4-ethoxy-1,2-dihydroxy-2-methyl-4-oxobutylidene)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135243788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).