ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate

C23H22ClN3O5S — CID 118346079

About ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate

ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate (PubChem CID 118346079) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate
• PubChem CID: 118346079
• Molecular Formula: C23H22ClN3O5S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.10
• IUPAC Name: ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1cnc(Oc2ccc(Oc3ccc(/C=C/[C@H](C)NC(C)=O)cn3)c(Cl)c2)s1
• InChI: InChI=1S/C23H22ClN3O5S/c1-4-30-22(29)20-13-26-23(33-20)31-17-8-9-19(18(24)11-17)32-21-10-7-16(12-25-21)6-5-14(2)27-15(3)28/h5-14H,4H2,1-3H3,(H,27,28)/b6-5+/t14-/m0/s1
• InChIKey: VDFXBEDTVFVEGP-GJBLVYBDSA-N
• XLogP: 5.49
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate (CID 118346079) is ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(Oc2ccc(Oc3ccc(/C=C/[C@H](C)NC(C)=O)cn3)c(Cl)c2)s1.

What is the InChIKey of ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate?

The InChIKey is VDFXBEDTVFVEGP-GJBLVYBDSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-4-30-22(29)20-13-26-23(33-20)31-17-8-9-19(18(24)11-17)32-21-10-7-16(12-25-21)6-5-14(2)27-15(3)28/h5-14H,4H2,1-3H3,(H,27,28)/b6-5+/t14-/m0/s1.

What are the key properties of ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate?

ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate has a molecular weight of 487.97 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118346079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).