2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid

C31H30FN2O6S3+ — CID 72519824

IUPAC2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid
SMILESCC1(C)CC(C=C2Sc3ccc(F)cc3N2CC(=O)O)=CC(=Cc2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)O)C1
InChIInChI=1S/C31H29FN2O6S3/c1-31(2)16-19(12-20(17-31)14-28-34(18-29(35)36)23-15-21(32)4-6-25(23)41-28)13-27-33(9-3-11-43(37,38)39)30-22-8-10-40-24(22)5-7-26(30)42-27/h4-8,10,12-15H,3,9,11,16-18H2,1-2H3,(H-,35,36,37,38,39)/p+1
InChIKeyVMMUSPFZKJJJCY-UHFFFAOYSA-O
MW641.79 g/mol
LogP7.02
Rot. Bonds8

About 2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid

2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 72519824) has the molecular formula C31H30FN2O6S3+ and a molecular weight of 641.79 g/mol. Its IUPAC name is 2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid
PubChem CID72519824
Molecular FormulaC31H30FN2O6S3+
Molecular Weight641.79 g/mol
Exact Mass641.12
IUPAC Name2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid
SMILESCC1(C)CC(C=C2Sc3ccc(F)cc3N2CC(=O)O)=CC(=Cc2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)O)C1
InChIInChI=1S/C31H29FN2O6S3/c1-31(2)16-19(12-20(17-31)14-28-34(18-29(35)36)23-15-21(32)4-6-25(23)41-28)13-27-33(9-3-11-43(37,38)39)30-22-8-10-40-24(22)5-7-26(30)42-27/h4-8,10,12-15H,3,9,11,16-18H2,1-2H3,(H-,35,36,37,38,39)/p+1
InChIKeyVMMUSPFZKJJJCY-UHFFFAOYSA-O
XLogP7.02
TPSA111.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid (CID 72519824) is 2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid is CC1(C)CC(C=C2Sc3ccc(F)cc3N2CC(=O)O)=CC(=Cc2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)O)C1.
What is the InChIKey of 2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is VMMUSPFZKJJJCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H29FN2O6S3/c1-31(2)16-19(12-20(17-31)14-28-34(18-29(35)36)23-15-21(32)4-6-25(23)41-28)13-27-33(9-3-11-43(37,38)39)30-22-8-10-40-24(22)5-7-26(30)42-27/h4-8,10,12-15H,3,9,11,16-18H2,1-2H3,(H-,35,36,37,38,39)/p+1.
What are the key properties of 2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid?
2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 641.79 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5,5-dimethyl-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 72519824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).