prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H29N3O4S — CID 42830103

About prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830103) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830103
• Molecular Formula: C29H29N3O4S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.19
• IUPAC Name: prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C29H29N3O4S/c1-3-14-35-28(34)26-19(2)30-29-32(23(18-37-29)16-25(33)31-22-12-13-22)27(26)21-10-7-11-24(15-21)36-17-20-8-5-4-6-9-20/h3-11,15,18,22,27H,1,12-14,16-17H2,2H3,(H,31,33)
• InChIKey: SMGJRMRRMVCLNH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830103) is prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2C1c1cccc(OCc2ccccc2)c1.

What is the InChIKey of prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SMGJRMRRMVCLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-3-14-35-28(34)26-19(2)30-29-32(23(18-37-29)16-25(33)31-22-12-13-22)27(26)21-10-7-11-24(15-21)36-17-20-8-5-4-6-9-20/h3-11,15,18,22,27H,1,12-14,16-17H2,2H3,(H,31,33).

What are the key properties of prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).