ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate

C23H22BrN3O3S — CID 169409654

About ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate

ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate (PubChem CID 169409654) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate
• PubChem CID: 169409654
• Molecular Formula: C23H22BrN3O3S
• Molecular Weight: 500.42 g/mol
• Exact Mass: 499.06
• IUPAC Name: ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate
• SMILES: CCOC(=O)C(=C(C)O)c1sc(NN=Cc2ccc(C)cc2)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C23H22BrN3O3S/c1-4-30-22(29)19(15(3)28)21-20(17-9-11-18(24)12-10-17)26-23(31-21)27-25-13-16-7-5-14(2)6-8-16/h5-13,28H,4H2,1-3H3,(H,26,27)
• InChIKey: XXWIVNSBSBBJOM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate?

The IUPAC name of ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate (CID 169409654) is ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate.

What is the SMILES notation for ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate?

The canonical SMILES for ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate is CCOC(=O)C(=C(C)O)c1sc(NN=Cc2ccc(C)cc2)nc1-c1ccc(Br)cc1.

What is the InChIKey of ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate?

The InChIKey is XXWIVNSBSBBJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c1-4-30-22(29)19(15(3)28)21-20(17-9-11-18(24)12-10-17)26-23(31-21)27-25-13-16-7-5-14(2)6-8-16/h5-13,28H,4H2,1-3H3,(H,26,27).

What are the key properties of ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate?

ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate has a molecular weight of 500.42 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(4-bromophenyl)-2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 169409654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).