methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate

C26H21FN4O4S — CID 2720250

About methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate

methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (PubChem CID 2720250) has the molecular formula C26H21FN4O4S and a molecular weight of 504.54 g/mol. Its IUPAC name is methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
• PubChem CID: 2720250
• Molecular Formula: C26H21FN4O4S
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.13
• IUPAC Name: methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
• SMILES: COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C26H21FN4O4S/c1-13-4-9-18(14(2)10-13)30-24(33)22-21(15-5-7-16(27)8-6-15)17(12-28)23(29)31-25(34)19(36-26(22)31)11-20(32)35-3/h4-11,21H,29H2,1-3H3,(H,30,33)/b19-11-/t21-/m0/s1
• InChIKey: JMBSHYOSBGZWBN-RZXXJPOTSA-N
• XLogP: 1.86
• TPSA: 127.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (CID 2720250) is methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(C)cc1C.

What is the InChIKey of methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The InChIKey is JMBSHYOSBGZWBN-RZXXJPOTSA-N. The full InChI is InChI=1S/C26H21FN4O4S/c1-13-4-9-18(14(2)10-13)30-24(33)22-21(15-5-7-16(27)8-6-15)17(12-28)23(29)31-25(34)19(36-26(22)31)11-20(32)35-3/h4-11,21H,29H2,1-3H3,(H,30,33)/b19-11-/t21-/m0/s1.

What are the key properties of methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate has a molecular weight of 504.54 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is sourced from PubChem (CID 2720250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).