ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26ClN3O3S — CID 42831059

About ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831059) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831059
• Molecular Formula: C27H26ClN3O3S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.14
• IUPAC Name: ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCC3CC3)N2C1c1cccc(Cl)c1
• InChI: InChI=1S/C27H26ClN3O3S/c1-2-34-26(33)23-24(18-7-4-3-5-8-18)30-27-31(25(23)19-9-6-10-20(28)13-19)21(16-35-27)14-22(32)29-15-17-11-12-17/h3-10,13,16-17,25H,2,11-12,14-15H2,1H3,(H,29,32)
• InChIKey: XANMDROZIWFTGT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831059) is ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCC3CC3)N2C1c1cccc(Cl)c1.

What is the InChIKey of ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XANMDROZIWFTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-2-34-26(33)23-24(18-7-4-3-5-8-18)30-27-31(25(23)19-9-6-10-20(28)13-19)21(16-35-27)14-22(32)29-15-17-11-12-17/h3-10,13,16-17,25H,2,11-12,14-15H2,1H3,(H,29,32).

What are the key properties of ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.04 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).