methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H24ClN3O4S — CID 3118573

About methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3118573) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3118573
• Molecular Formula: C27H24ClN3O4S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.12
• IUPAC Name: methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCN1C(=O)/C(=c2\sc3n(c2=O)C(c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C27H24ClN3O4S/c1-4-5-14-30-19-13-9-7-11-17(19)21(24(30)32)23-25(33)31-22(16-10-6-8-12-18(16)28)20(26(34)35-3)15(2)29-27(31)36-23/h6-13,22H,4-5,14H2,1-3H3/b23-21-
• InChIKey: CPVMCUKYPPSAOT-LNVKXUELSA-N
• XLogP: 3.58
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3118573) is methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCN1C(=O)/C(=c2\sc3n(c2=O)C(c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21.

What is the InChIKey of methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CPVMCUKYPPSAOT-LNVKXUELSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c1-4-5-14-30-19-13-9-7-11-17(19)21(24(30)32)23-25(33)31-22(16-10-6-8-12-18(16)28)20(26(34)35-3)15(2)29-27(31)36-23/h6-13,22H,4-5,14H2,1-3H3/b23-21-.

What are the key properties of methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.03 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-(1-butyl-2-oxoindol-3-ylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3118573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).