methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate

C34H26ClN3O6S — CID 126202632

About methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate

methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126202632) has the molecular formula C34H26ClN3O6S and a molecular weight of 640.12 g/mol. Its IUPAC name is methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126202632
• Molecular Formula: C34H26ClN3O6S
• Molecular Weight: 640.12 g/mol
• Exact Mass: 639.12
• IUPAC Name: methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(Cl)cc1-c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)o1
• InChI: InChI=1S/C34H26ClN3O6S/c1-19-29(31(39)37-22-9-5-4-6-10-22)30(20-8-7-11-23(16-20)42-2)38-32(40)28(45-34(38)36-19)18-24-13-15-27(44-24)26-17-21(35)12-14-25(26)33(41)43-3/h4-18,30H,1-3H3,(H,37,39)/b28-18+/t30-/m0/s1
• InChIKey: ZYGUOEPOJKCARW-JLHDDXNDSA-N
• XLogP: 5.58
• TPSA: 112.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.12
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (CID 126202632) is methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(Cl)cc1-c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)o1.

What is the InChIKey of methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is ZYGUOEPOJKCARW-JLHDDXNDSA-N. The full InChI is InChI=1S/C34H26ClN3O6S/c1-19-29(31(39)37-22-9-5-4-6-10-22)30(20-8-7-11-23(16-20)42-2)38-32(40)28(45-34(38)36-19)18-24-13-15-27(44-24)26-17-21(35)12-14-25(26)33(41)43-3/h4-18,30H,1-3H3,(H,37,39)/b28-18+/t30-/m0/s1.

What are the key properties of methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 640.12 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-2-[5-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126202632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).