propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate

C34H34ClN3O5S — CID 126118712

About propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate

propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 126118712) has the molecular formula C34H34ClN3O5S and a molecular weight of 632.18 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate
• PubChem CID: 126118712
• Molecular Formula: C34H34ClN3O5S
• Molecular Weight: 632.18 g/mol
• Exact Mass: 631.19
• IUPAC Name: propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC(C)C)cc4C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C34H34ClN3O5S/c1-7-37(8-2)32(40)29-21(6)36-34-38(30(29)22-9-12-24(35)13-10-22)31(39)28(44-34)18-25-14-16-27(43-25)26-15-11-23(17-20(26)5)33(41)42-19(3)4/h9-19,30H,7-8H2,1-6H3/b28-18-/t30-/m1/s1
• InChIKey: LNIKZVWLMXTZAP-UNDLXJOSSA-N
• XLogP: 5.89
• TPSA: 94.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.18
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate?

The IUPAC name of propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate (CID 126118712) is propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

What is the SMILES notation for propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate?

The canonical SMILES for propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC(C)C)cc4C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate?

The InChIKey is LNIKZVWLMXTZAP-UNDLXJOSSA-N. The full InChI is InChI=1S/C34H34ClN3O5S/c1-7-37(8-2)32(40)29-21(6)36-34-38(30(29)22-9-12-24(35)13-10-22)31(39)28(44-34)18-25-14-16-27(43-25)26-15-11-23(17-20(26)5)33(41)42-19(3)4/h9-19,30H,7-8H2,1-6H3/b28-18-/t30-/m1/s1.

What are the key properties of propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate?

propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 632.18 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[5-[(Z)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 126118712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).