4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

C30H32FN2O7S4+ — CID 54286435

IUPAC4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCCC(=Cc1sc2ccc(F)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3cccs3)cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C30H31FN2O7S4/c1-2-21(18-30-33(12-3-4-15-43(34,35)36)25-20-23(31)9-11-28(25)42-30)17-29-32(13-6-16-44(37,38)39)24-19-22(8-10-26(24)40-29)27-7-5-14-41-27/h5,7-11,14,17-20H,2-4,6,12-13,15-16H2,1H3,(H-,34,35,36,37,38,39)/p+1
InChIKeyNFEYZSBUGWFHBI-UHFFFAOYSA-O
MW679.86 g/mol
LogP6.54
Rot. Bonds13

About 4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 54286435) has the molecular formula C30H32FN2O7S4+ and a molecular weight of 679.86 g/mol. Its IUPAC name is 4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
PubChem CID54286435
Molecular FormulaC30H32FN2O7S4+
Molecular Weight679.86 g/mol
Exact Mass679.11
IUPAC Name4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCCC(=Cc1sc2ccc(F)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3cccs3)cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C30H31FN2O7S4/c1-2-21(18-30-33(12-3-4-15-43(34,35)36)25-20-23(31)9-11-28(25)42-30)17-29-32(13-6-16-44(37,38)39)24-19-22(8-10-26(24)40-29)27-7-5-14-41-27/h5,7-11,14,17-20H,2-4,6,12-13,15-16H2,1H3,(H-,34,35,36,37,38,39)/p+1
InChIKeyNFEYZSBUGWFHBI-UHFFFAOYSA-O
XLogP6.54
TPSA125.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 56.54
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-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 54286435) is 4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is CCC(=Cc1sc2ccc(F)cc2[n+]1CCCCS(=O)(=O)O)C=C1Oc2ccc(-c3cccs3)cc2N1CCCS(=O)(=O)O.
What is the InChIKey of 4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is NFEYZSBUGWFHBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31FN2O7S4/c1-2-21(18-30-33(12-3-4-15-43(34,35)36)25-20-23(31)9-11-28(25)42-30)17-29-32(13-6-16-44(37,38)39)24-19-22(8-10-26(24)40-29)27-7-5-14-41-27/h5,7-11,14,17-20H,2-4,6,12-13,15-16H2,1H3,(H-,34,35,36,37,38,39)/p+1.
What are the key properties of 4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
4-[5-fluoro-2-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 679.86 g/mol, XLogP of 6.54, 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-[2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 54286435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).