2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid

C30H29FN3O7S3+ — CID 54374929

IUPAC2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
SMILESCCC(=Cc1sc2ccc(F)cc2[n+]1CC(=O)NS(C)(=O)=O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O
InChIInChI=1S/C30H28FN3O7S3/c1-3-20(16-30-34(19-28(35)32-43(2,36)37)25-18-23(31)10-12-27(25)42-30)15-29-33(13-14-44(38,39)40)24-17-22(9-11-26(24)41-29)21-7-5-4-6-8-21/h4-12,15-18H,3,13-14,19H2,1-2H3,(H-,32,35,38,39,40)/p+1
InChIKeyUVVCCVSJFTWIFO-UHFFFAOYSA-O
MW658.78 g/mol
LogP4.49
Rot. Bonds10

About 2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid

2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid (PubChem CID 54374929) has the molecular formula C30H29FN3O7S3+ and a molecular weight of 658.78 g/mol. Its IUPAC name is 2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
PubChem CID54374929
Molecular FormulaC30H29FN3O7S3+
Molecular Weight658.78 g/mol
Exact Mass658.11
IUPAC Name2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid
SMILESCCC(=Cc1sc2ccc(F)cc2[n+]1CC(=O)NS(C)(=O)=O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O
InChIInChI=1S/C30H28FN3O7S3/c1-3-20(16-30-34(19-28(35)32-43(2,36)37)25-18-23(31)10-12-27(25)42-30)15-29-33(13-14-44(38,39)40)24-17-22(9-11-26(24)41-29)21-7-5-4-6-8-21/h4-12,15-18H,3,13-14,19H2,1-2H3,(H-,32,35,38,39,40)/p+1
InChIKeyUVVCCVSJFTWIFO-UHFFFAOYSA-O
XLogP4.49
TPSA133.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.78
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid (CID 54374929) is 2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid is CCC(=Cc1sc2ccc(F)cc2[n+]1CC(=O)NS(C)(=O)=O)C=C1Oc2ccc(-c3ccccc3)cc2N1CCS(=O)(=O)O.
What is the InChIKey of 2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?
The InChIKey is UVVCCVSJFTWIFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H28FN3O7S3/c1-3-20(16-30-34(19-28(35)32-43(2,36)37)25-18-23(31)10-12-27(25)42-30)15-29-33(13-14-44(38,39)40)24-17-22(9-11-26(24)41-29)21-7-5-4-6-8-21/h4-12,15-18H,3,13-14,19H2,1-2H3,(H-,32,35,38,39,40)/p+1.
What are the key properties of 2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid?
2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid has a molecular weight of 658.78 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[5-fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 54374929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).