ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H22ClN3O3S — CID 3729252

About ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3729252) has the molecular formula C30H22ClN3O3S and a molecular weight of 540.04 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3729252
• Molecular Formula: C30H22ClN3O3S
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.11
• IUPAC Name: ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c[nH]c4ccccc34)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H22ClN3O3S/c1-2-37-29(36)25-26(18-8-4-3-5-9-18)33-30-34(27(25)19-12-14-21(31)15-13-19)28(35)24(38-30)16-20-17-32-23-11-7-6-10-22(20)23/h3-17,27,32H,2H2,1H3
• InChIKey: KNLIGXAVTDUJCB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3729252) is ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c[nH]c4ccccc34)c(=O)n2C1c1ccc(Cl)cc1.

What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KNLIGXAVTDUJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O3S/c1-2-37-29(36)25-26(18-8-4-3-5-9-18)33-30-34(27(25)19-12-14-21(31)15-13-19)28(35)24(38-30)16-20-17-32-23-11-7-6-10-22(20)23/h3-17,27,32H,2H2,1H3.

What are the key properties of ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 540.04 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-chlorophenyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3729252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).