[N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid

C25H23BrClN5O5S — CID 173095525

About [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid

[N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid (PubChem CID 173095525) has the molecular formula C25H23BrClN5O5S and a molecular weight of 620.91 g/mol. Its IUPAC name is [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

• Compound Name: [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 173095525
• Molecular Formula: C25H23BrClN5O5S
• Molecular Weight: 620.91 g/mol
• Exact Mass: 619.03
• IUPAC Name: [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid
• SMILES: [H]/N=C(\NC(=O)O)N(Cc1ccc(NC(=O)CBr)c(Cl)c1)C(=O)c1c(-c2ccc(OCC=C)cc2)nsc1C
• InChI: InChI=1S/C25H23BrClN5O5S/c1-3-10-37-17-7-5-16(6-8-17)22-21(14(2)38-31-22)23(34)32(24(28)30-25(35)36)13-15-4-9-19(18(27)11-15)29-20(33)12-26/h3-9,11H,1,10,12-13H2,2H3,(H2,28,30)(H,29,33)(H,35,36)
• InChIKey: PNDKYYJFFRSODT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 144.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.91
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid?

The IUPAC name of [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid (CID 173095525) is [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid.

What is the SMILES notation for [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid?

The canonical SMILES for [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid is [H]/N=C(\NC(=O)O)N(Cc1ccc(NC(=O)CBr)c(Cl)c1)C(=O)c1c(-c2ccc(OCC=C)cc2)nsc1C.

What is the InChIKey of [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid?

The InChIKey is PNDKYYJFFRSODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN5O5S/c1-3-10-37-17-7-5-16(6-8-17)22-21(14(2)38-31-22)23(34)32(24(28)30-25(35)36)13-15-4-9-19(18(27)11-15)29-20(33)12-26/h3-9,11H,1,10,12-13H2,2H3,(H2,28,30)(H,29,33)(H,35,36).

What are the key properties of [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid?

[N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid has a molecular weight of 620.91 g/mol, XLogP of 5.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[[4-[(2-bromoacetyl)amino]-3-chlorophenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 173095525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).