methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

C24H23BrN2O5S — CID 102535038

About methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 102535038) has the molecular formula C24H23BrN2O5S and a molecular weight of 531.43 g/mol. Its IUPAC name is methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 102535038
• Molecular Formula: C24H23BrN2O5S
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.05
• IUPAC Name: methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: COC(=O)Cc1csc(NC(=O)/C=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)n1
• InChI: InChI=1S/C24H23BrN2O5S/c1-15-4-6-16(7-5-15)13-32-23-19(25)10-17(11-20(23)30-2)8-9-21(28)27-24-26-18(14-33-24)12-22(29)31-3/h4-11,14H,12-13H2,1-3H3,(H,26,27,28)/b9-8+
• InChIKey: GUJOUSDOYSVDTI-CMDGGOBGSA-N
• XLogP: 5.17
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (CID 102535038) is methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)/C=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)n1.

What is the InChIKey of methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is GUJOUSDOYSVDTI-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H23BrN2O5S/c1-15-4-6-16(7-5-15)13-32-23-19(25)10-17(11-20(23)30-2)8-9-21(28)27-24-26-18(14-33-24)12-22(29)31-3/h4-11,14H,12-13H2,1-3H3,(H,26,27,28)/b9-8+.

What are the key properties of methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?

methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 531.43 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[(E)-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 102535038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).