(2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C38H36BrN3O5S — CID 126115512

About (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126115512) has the molecular formula C38H36BrN3O5S and a molecular weight of 726.69 g/mol. Its IUPAC name is (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]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,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126115512
• Molecular Formula: C38H36BrN3O5S
• Molecular Weight: 726.69 g/mol
• Exact Mass: 725.16
• IUPAC Name: (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]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/c3c(OCc4ccc(Br)cc4)ccc4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C38H36BrN3O5S/c1-6-41(7-2)37(44)34-23(3)40-38-42(35(34)30-20-27(45-4)17-19-31(30)46-5)36(43)33(48-38)21-29-28-11-9-8-10-25(28)14-18-32(29)47-22-24-12-15-26(39)16-13-24/h8-21,35H,6-7,22H2,1-5H3/b33-21+/t35-/m0/s1
• InChIKey: ZGVWQKQBUCPBMF-LXKZMGPHSA-N
• XLogP: 6.62
• TPSA: 82.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.69
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]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,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126115512) is (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]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,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]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,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]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/c3c(OCc4ccc(Br)cc4)ccc4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

What is the InChIKey of (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]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 ZGVWQKQBUCPBMF-LXKZMGPHSA-N. The full InChI is InChI=1S/C38H36BrN3O5S/c1-6-41(7-2)37(44)34-23(3)40-38-42(35(34)30-20-27(45-4)17-19-31(30)46-5)36(43)33(48-38)21-29-28-11-9-8-10-25(28)14-18-32(29)47-22-24-12-15-26(39)16-13-24/h8-21,35H,6-7,22H2,1-5H3/b33-21+/t35-/m0/s1.

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

(2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]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 726.69 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]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 126115512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).