2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde

C19H15ClFN2O2S2+ — CID 89321752

About 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde

2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde (PubChem CID 89321752) has the molecular formula C19H15ClFN2O2S2+ and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde
• PubChem CID: 89321752
• Molecular Formula: C19H15ClFN2O2S2+
• Molecular Weight: 421.93 g/mol
• Exact Mass: 421.02
• IUPAC Name: 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde
• SMILES: CCC(=Cc1sc2cc(Cl)sc2[n+]1CC=O)C=C1Nc2cc(F)ccc2O1
• InChI: InChI=1S/C19H14ClFN2O2S2/c1-2-11(7-17-22-13-9-12(21)3-4-14(13)25-17)8-18-23(5-6-24)19-15(26-18)10-16(20)27-19/h3-4,6-10H,2,5H2,1H3/p+1
• InChIKey: JUPIRGWGXUQZHV-UHFFFAOYSA-O
• XLogP: 5.38
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.93
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde?

The IUPAC name of 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde (CID 89321752) is 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde.

What is the SMILES notation for 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde?

The canonical SMILES for 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde is CCC(=Cc1sc2cc(Cl)sc2[n+]1CC=O)C=C1Nc2cc(F)ccc2O1.

What is the InChIKey of 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde?

The InChIKey is JUPIRGWGXUQZHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14ClFN2O2S2/c1-2-11(7-17-22-13-9-12(21)3-4-14(13)25-17)8-18-23(5-6-24)19-15(26-18)10-16(20)27-19/h3-4,6-10H,2,5H2,1H3/p+1.

What are the key properties of 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde?

2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde has a molecular weight of 421.93 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[2-[(5-fluoro-3H-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetaldehyde is sourced from PubChem (CID 89321752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).