(2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C29H32ClN3O6S — CID 126107335

About (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126107335) has the molecular formula C29H32ClN3O6S and a molecular weight of 586.11 g/mol. Its IUPAC name is (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126107335
• Molecular Formula: C29H32ClN3O6S
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.17
• IUPAC Name: (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C29H32ClN3O6S/c1-8-32(9-2)28(35)24-16(3)31-29-33(25(24)19-15-18(36-4)10-11-21(19)37-5)27(34)23(40-29)14-17-12-20(30)26(39-7)22(13-17)38-6/h10-15,25H,8-9H2,1-7H3/b23-14+/t25-/m1/s1
• InChIKey: WJIRDGWUDGVARQ-AQIZGWBQSA-N
• XLogP: 3.79
• TPSA: 91.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126107335) is (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.

What is the InChIKey of (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is WJIRDGWUDGVARQ-AQIZGWBQSA-N. The full InChI is InChI=1S/C29H32ClN3O6S/c1-8-32(9-2)28(35)24-16(3)31-29-33(25(24)19-15-18(36-4)10-11-21(19)37-5)27(34)23(40-29)14-17-12-20(30)26(39-7)22(13-17)38-6/h10-15,25H,8-9H2,1-7H3/b23-14+/t25-/m1/s1.

What are the key properties of (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 586.11 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126107335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).