3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C28H27F3N3O7S4+ — CID 72655691

IUPAC3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCS(=O)(=O)NC(=O)CCCN1C(=Cc2sc3ccc(-c4ccco4)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C28H26F3N3O7S4/c1-44(36,37)32-25(35)6-2-11-33-21-16-19(28(29,30)31)8-10-24(21)43-26(33)17-27-34(12-4-14-45(38,39)40)20-15-18(7-9-23(20)42-27)22-5-3-13-41-22/h3,5,7-10,13,15-17H,2,4,6,11-12,14H2,1H3,(H-,32,35,38,39,40)/p+1
InChIKeySVIOZJXZISNSJJ-UHFFFAOYSA-O
MW702.80 g/mol
LogP5.51
Rot. Bonds11

About 3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 72655691) has the molecular formula C28H27F3N3O7S4+ and a molecular weight of 702.80 g/mol. Its IUPAC name is 3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID72655691
Molecular FormulaC28H27F3N3O7S4+
Molecular Weight702.80 g/mol
Exact Mass702.07
IUPAC Name3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCS(=O)(=O)NC(=O)CCCN1C(=Cc2sc3ccc(-c4ccco4)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C28H26F3N3O7S4/c1-44(36,37)32-25(35)6-2-11-33-21-16-19(28(29,30)31)8-10-24(21)43-26(33)17-27-34(12-4-14-45(38,39)40)20-15-18(7-9-23(20)42-27)22-5-3-13-41-22/h3,5,7-10,13,15-17H,2,4,6,11-12,14H2,1H3,(H-,32,35,38,39,40)/p+1
InChIKeySVIOZJXZISNSJJ-UHFFFAOYSA-O
XLogP5.51
TPSA137.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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 3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 72655691) is 3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is CS(=O)(=O)NC(=O)CCCN1C(=Cc2sc3ccc(-c4ccco4)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is SVIOZJXZISNSJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26F3N3O7S4/c1-44(36,37)32-25(35)6-2-11-33-21-16-19(28(29,30)31)8-10-24(21)43-26(33)17-27-34(12-4-14-45(38,39)40)20-15-18(7-9-23(20)42-27)22-5-3-13-41-22/h3,5,7-10,13,15-17H,2,4,6,11-12,14H2,1H3,(H-,32,35,38,39,40)/p+1.
What are the key properties of 3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?
3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 702.80 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(furan-2-yl)-2-[[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72655691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).