(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C35H31Cl2N3O5S — CID 21208834

About (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 21208834) has the molecular formula C35H31Cl2N3O5S and a molecular weight of 676.62 g/mol. Its IUPAC name is (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 21208834
• Molecular Formula: C35H31Cl2N3O5S
• Molecular Weight: 676.62 g/mol
• Exact Mass: 675.14
• IUPAC Name: (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: CCC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C35H31Cl2N3O5S/c1-6-27(41)31-19(2)38-35-40(32(31)21-14-28(43-3)33(45-5)29(15-21)44-4)34(42)30(46-35)16-22-18-39(26-10-8-7-9-23(22)26)17-20-11-12-24(36)25(37)13-20/h7-16,18,32H,6,17H2,1-5H3/b30-16+
• InChIKey: OMBANTZQGBTYSE-OKCVXOCRSA-N
• XLogP: 6.55
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 21208834) is (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CCC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(Cl)c(Cl)c4)c4ccccc34)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is OMBANTZQGBTYSE-OKCVXOCRSA-N. The full InChI is InChI=1S/C35H31Cl2N3O5S/c1-6-27(41)31-19(2)38-35-40(32(31)21-14-28(43-3)33(45-5)29(15-21)44-4)34(42)30(46-35)16-22-18-39(26-10-8-7-9-23(22)26)17-20-11-12-24(36)25(37)13-20/h7-16,18,32H,6,17H2,1-5H3/b30-16+.

What are the key properties of (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 676.62 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 21208834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).