4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate

C26H28FN3O6S3 — CID 18714680

About 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate

4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 18714680) has the molecular formula C26H28FN3O6S3 and a molecular weight of 593.72 g/mol. Its IUPAC name is 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 18714680
• Molecular Formula: C26H28FN3O6S3
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.11
• IUPAC Name: 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate
• SMILES: CS(=O)(=O)NC(=O)CCCN1/C(=C/c2ccc3ccccc3[n+]2CCCCS(=O)(=O)[O-])Sc2ccc(F)cc21
• InChI: InChI=1S/C26H28FN3O6S3/c1-38(32,33)28-25(31)9-6-15-30-23-17-20(27)11-13-24(23)37-26(30)18-21-12-10-19-7-2-3-8-22(19)29(21)14-4-5-16-39(34,35)36/h2-3,7-8,10-13,17-18H,4-6,9,14-16H2,1H3,(H-,28,31,34,35,36)
• InChIKey: RAHLOYRIZCMBPD-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 127.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate (CID 18714680) is 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate is CS(=O)(=O)NC(=O)CCCN1/C(=C/c2ccc3ccccc3[n+]2CCCCS(=O)(=O)[O-])Sc2ccc(F)cc21.

What is the InChIKey of 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate?

The InChIKey is RAHLOYRIZCMBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6S3/c1-38(32,33)28-25(31)9-6-15-30-23-17-20(27)11-13-24(23)37-26(30)18-21-12-10-19-7-2-3-8-22(19)29(21)14-4-5-16-39(34,35)36/h2-3,7-8,10-13,17-18H,4-6,9,14-16H2,1H3,(H-,28,31,34,35,36).

What are the key properties of 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate?

4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 593.72 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 18714680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).