2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid

C22H21ClFN2O6S3+ — CID 23528484

About 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid

2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid (PubChem CID 23528484) has the molecular formula C22H21ClFN2O6S3+ and a molecular weight of 560.07 g/mol. Its IUPAC name is 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid
• PubChem CID: 23528484
• Molecular Formula: C22H21ClFN2O6S3+
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.02
• IUPAC Name: 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid
• SMILES: CCC(=C/c1sc2cc(Cl)sc2[n+]1CC(=O)O)/C=C1/Oc2ccc(F)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C22H20ClFN2O6S3/c1-2-13(9-20-26(12-21(27)28)22-17(33-20)11-18(23)34-22)8-19-25(6-3-7-35(29,30)31)15-10-14(24)4-5-16(15)32-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H-,27,28,29,30,31)/p+1
• InChIKey: VHSJWVZIRYOKRL-UHFFFAOYSA-O
• XLogP: 4.94
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid (CID 23528484) is 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid.

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

The canonical SMILES for 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid is CCC(=C/c1sc2cc(Cl)sc2[n+]1CC(=O)O)/C=C1/Oc2ccc(F)cc2N1CCCS(=O)(=O)O.

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

The InChIKey is VHSJWVZIRYOKRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20ClFN2O6S3/c1-2-13(9-20-26(12-21(27)28)22-17(33-20)11-18(23)34-22)8-19-25(6-3-7-35(29,30)31)15-10-14(24)4-5-16(15)32-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H-,27,28,29,30,31)/p+1.

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

2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid has a molecular weight of 560.07 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetic acid is sourced from PubChem (CID 23528484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).