(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C30H29ClN4O2S — CID 126115447

About (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126115447) has the molecular formula C30H29ClN4O2S and a molecular weight of 545.11 g/mol. Its IUPAC name is (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126115447
• Molecular Formula: C30H29ClN4O2S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.17
• IUPAC Name: (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C30H29ClN4O2S/c1-5-16-34-18-21(23-10-8-9-11-24(23)34)17-25-28(36)35-27(20-12-14-22(31)15-13-20)26(19(4)32-30(35)38-25)29(37)33(6-2)7-3/h5,8-15,17-18,27H,1,6-7,16H2,2-4H3/b25-17+/t27-/m0/s1
• InChIKey: YAXFFTYOIBIYFM-CSJROMOCSA-N
• XLogP: 4.90
• TPSA: 59.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126115447) is (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21.

What is the InChIKey of (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is YAXFFTYOIBIYFM-CSJROMOCSA-N. The full InChI is InChI=1S/C30H29ClN4O2S/c1-5-16-34-18-21(23-10-8-9-11-24(23)34)17-25-28(36)35-27(20-12-14-22(31)15-13-20)26(19(4)32-30(35)38-25)29(37)33(6-2)7-3/h5,8-15,17-18,27H,1,6-7,16H2,2-4H3/b25-17+/t27-/m0/s1.

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

(2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 545.11 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126115447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).