methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate

C28H31Cl2N3O4S — CID 58007365

About methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate

methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 58007365) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
• PubChem CID: 58007365
• Molecular Formula: C28H31Cl2N3O4S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 575.14
• IUPAC Name: methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
• SMILES: COC(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)c(NC(=O)OC(C)(C)C)c3)[C@H]2c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C28H31Cl2N3O4S/c1-15(2)21-22(24(34)36-7)38-25-32-28(6,23(33(21)25)16-8-11-18(29)12-9-16)17-10-13-19(30)20(14-17)31-26(35)37-27(3,4)5/h8-15,23H,1-7H3,(H,31,35)/t23-,28+/m1/s1
• InChIKey: WSYYMHAWLZUCAZ-LXFBAYGMSA-N
• XLogP: 7.76
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate?

The IUPAC name of methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 58007365) is methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate.

What is the SMILES notation for methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate?

The canonical SMILES for methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate is COC(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)c(NC(=O)OC(C)(C)C)c3)[C@H]2c2ccc(Cl)cc2)S1.

What is the InChIKey of methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate?

The InChIKey is WSYYMHAWLZUCAZ-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-15(2)21-22(24(34)36-7)38-25-32-28(6,23(33(21)25)16-8-11-18(29)12-9-16)17-10-13-19(30)20(14-17)31-26(35)37-27(3,4)5/h8-15,23H,1-7H3,(H,31,35)/t23-,28+/m1/s1.

What are the key properties of methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate?

methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 576.55 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R,6S)-6-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 58007365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).