methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate

C22H15BrClN3O5S — CID 137119107

About methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate

methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 137119107) has the molecular formula C22H15BrClN3O5S and a molecular weight of 548.80 g/mol. Its IUPAC name is methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 137119107
• Molecular Formula: C22H15BrClN3O5S
• Molecular Weight: 548.80 g/mol
• Exact Mass: 546.96
• IUPAC Name: methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate
• SMILES: COC(=O)c1cc(NC(=O)Cn2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=O)ccc1Cl
• InChI: InChI=1S/C22H15BrClN3O5S/c1-32-21(30)15-8-13(3-4-16(15)24)26-19(28)10-27-20(29)18(33-22(27)31)6-11-9-25-17-5-2-12(23)7-14(11)17/h2-9,29H,10H2,1H3,(H,26,28)
• InChIKey: UKFFNKSTKSNQKT-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 109.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.80
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate (CID 137119107) is methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate.

What is the SMILES notation for methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate?

The canonical SMILES for methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)Cn2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=O)ccc1Cl.

What is the InChIKey of methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate?

The InChIKey is UKFFNKSTKSNQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN3O5S/c1-32-21(30)15-8-13(3-4-16(15)24)26-19(28)10-27-20(29)18(33-22(27)31)6-11-9-25-17-5-2-12(23)7-14(11)17/h2-9,29H,10H2,1H3,(H,26,28).

What are the key properties of methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate?

methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 548.80 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 137119107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).