ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate

C29H31Cl2FN4O3S — CID 87252881

About ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate

ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate (PubChem CID 87252881) has the molecular formula C29H31Cl2FN4O3S and a molecular weight of 605.56 g/mol. Its IUPAC name is ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate
• PubChem CID: 87252881
• Molecular Formula: C29H31Cl2FN4O3S
• Molecular Weight: 605.56 g/mol
• Exact Mass: 604.15
• IUPAC Name: ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(N(CC)C(=O)C2=C(C(C)C)N3C(=N[C@@](C)(c4ccc(Cl)nc4)[C@H]3c3ccc(Cl)c(F)c3)S2)CC1
• InChI: InChI=1S/C29H31Cl2FN4O3S/c1-6-35(29(12-13-29)26(38)39-7-2)25(37)23-22(16(3)4)36-24(17-8-10-19(30)20(32)14-17)28(5,34-27(36)40-23)18-9-11-21(31)33-15-18/h8-11,14-16,24H,6-7,12-13H2,1-5H3/t24-,28+/m1/s1
• InChIKey: HGPCUVWTVUIUFW-YWEHKCAJSA-N
• XLogP: 6.71
• TPSA: 75.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate (CID 87252881) is ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate is CCOC(=O)C1(N(CC)C(=O)C2=C(C(C)C)N3C(=N[C@@](C)(c4ccc(Cl)nc4)[C@H]3c3ccc(Cl)c(F)c3)S2)CC1.

What is the InChIKey of ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate?

The InChIKey is HGPCUVWTVUIUFW-YWEHKCAJSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O3S/c1-6-35(29(12-13-29)26(38)39-7-2)25(37)23-22(16(3)4)36-24(17-8-10-19(30)20(32)14-17)28(5,34-27(36)40-23)18-9-11-21(31)33-15-18/h8-11,14-16,24H,6-7,12-13H2,1-5H3/t24-,28+/m1/s1.

What are the key properties of ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate?

ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate has a molecular weight of 605.56 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 87252881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).