4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

C33H35FN3O7S3+ — CID 54536356

IUPAC4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCC(=Cc1sc2ccc(F)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCC(=O)NS(C)(=O)=O
InChIInChI=1S/C33H34FN3O7S3/c1-23(20-33-37(16-6-7-18-47(41,42)43)28-22-26(34)13-15-30(28)45-33)19-32-36(17-8-11-31(38)35-46(2,39)40)27-21-25(12-14-29(27)44-32)24-9-4-3-5-10-24/h3-5,9-10,12-15,19-22H,6-8,11,16-18H2,1-2H3,(H-,35,38,41,42,43)/p+1
InChIKeyZABDFLIJHCAMRP-UHFFFAOYSA-O
MW700.86 g/mol
LogP5.66
Rot. Bonds13

About 4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 54536356) has the molecular formula C33H35FN3O7S3+ and a molecular weight of 700.86 g/mol. Its IUPAC name is 4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
PubChem CID54536356
Molecular FormulaC33H35FN3O7S3+
Molecular Weight700.86 g/mol
Exact Mass700.16
IUPAC Name4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCC(=Cc1sc2ccc(F)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCC(=O)NS(C)(=O)=O
InChIInChI=1S/C33H34FN3O7S3/c1-23(20-33-37(16-6-7-18-47(41,42)43)28-22-26(34)13-15-30(28)45-33)19-32-36(17-8-11-31(38)35-46(2,39)40)27-21-25(12-14-29(27)44-32)24-9-4-3-5-10-24/h3-5,9-10,12-15,19-22H,6-8,11,16-18H2,1-2H3,(H-,35,38,41,42,43)/p+1
InChIKeyZABDFLIJHCAMRP-UHFFFAOYSA-O
XLogP5.66
TPSA133.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.86
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 54536356) is 4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is CC(=Cc1sc2ccc(F)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCC(=O)NS(C)(=O)=O.
What is the InChIKey of 4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is ZABDFLIJHCAMRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34FN3O7S3/c1-23(20-33-37(16-6-7-18-47(41,42)43)28-22-26(34)13-15-30(28)45-33)19-32-36(17-8-11-31(38)35-46(2,39)40)27-21-25(12-14-29(27)44-32)24-9-4-3-5-10-24/h3-5,9-10,12-15,19-22H,6-8,11,16-18H2,1-2H3,(H-,35,38,41,42,43)/p+1.
What are the key properties of 4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 700.86 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[3-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-phenyl-1,3-benzoxazol-2-ylidene]-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 54536356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).