carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate

C27H27Cl2N5O3S — CID 143692194

About carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate

carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate (PubChem CID 143692194) has the molecular formula C27H27Cl2N5O3S and a molecular weight of 572.52 g/mol. Its IUPAC name is carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate.

Molecular Properties

• Compound Name: carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate
• PubChem CID: 143692194
• Molecular Formula: C27H27Cl2N5O3S
• Molecular Weight: 572.52 g/mol
• Exact Mass: 571.12
• IUPAC Name: carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate
• SMILES: [H]/N=C(\OC(N)=O)[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2C(=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C27H27Cl2N5O3S/c1-14(2)21-23(25(35)33-13-3-4-19(33)24(30)37-26(31)36)38-27-32-20(15-5-9-17(28)10-6-15)22(34(21)27)16-7-11-18(29)12-8-16/h5-12,14,19-20,22,30H,3-4,13H2,1-2H3,(H2,31,36)/b30-24-/t19-,20-,22+/m0/s1
• InChIKey: ZUKHEZGSOJJVSL-PVOQVZRCSA-N
• XLogP: 6.13
• TPSA: 112.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate?

The IUPAC name of carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate (CID 143692194) is carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate.

What is the SMILES notation for carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate?

The canonical SMILES for carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate is [H]/N=C(\OC(N)=O)[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2C(=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.

What is the InChIKey of carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate?

The InChIKey is ZUKHEZGSOJJVSL-PVOQVZRCSA-N. The full InChI is InChI=1S/C27H27Cl2N5O3S/c1-14(2)21-23(25(35)33-13-3-4-19(33)24(30)37-26(31)36)38-27-32-20(15-5-9-17(28)10-6-15)22(34(21)27)16-7-11-18(29)12-8-16/h5-12,14,19-20,22,30H,3-4,13H2,1-2H3,(H2,31,36)/b30-24-/t19-,20-,22+/m0/s1.

What are the key properties of carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate?

carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate has a molecular weight of 572.52 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl (2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 143692194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).