3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C35H37N4O9S5+ — CID 58803809

IUPAC3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCn1c(=Cc2scc(C)[n+]2CCCS(=O)(=O)O)sc(=CC=C2Sc3ccc(-c4cc5cc(NC(C)=O)ccc5o4)cc3N2CCCS(=O)(=O)O)c1=O
InChIInChI=1S/C35H36N4O9S5/c1-4-37-34(20-33-38(22(2)21-49-33)13-5-15-52(42,43)44)51-31(35(37)41)11-12-32-39(14-6-16-53(45,46)47)27-18-24(7-10-30(27)50-32)29-19-25-17-26(36-23(3)40)8-9-28(25)48-29/h7-12,17-21H,4-6,13-16H2,1-3H3,(H2-,36,40,42,43,44,45,46,47)/p+1
InChIKeyXZTFKTRFKIULFL-UHFFFAOYSA-O
MW818.03 g/mol
LogP4.58
Rot. Bonds13

About 3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 58803809) has the molecular formula C35H37N4O9S5+ and a molecular weight of 818.03 g/mol. Its IUPAC name is 3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID58803809
Molecular FormulaC35H37N4O9S5+
Molecular Weight818.03 g/mol
Exact Mass817.12
IUPAC Name3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESCCn1c(=Cc2scc(C)[n+]2CCCS(=O)(=O)O)sc(=CC=C2Sc3ccc(-c4cc5cc(NC(C)=O)ccc5o4)cc3N2CCCS(=O)(=O)O)c1=O
InChIInChI=1S/C35H36N4O9S5/c1-4-37-34(20-33-38(22(2)21-49-33)13-5-15-52(42,43)44)51-31(35(37)41)11-12-32-39(14-6-16-53(45,46)47)27-18-24(7-10-30(27)50-32)29-19-25-17-26(36-23(3)40)8-9-28(25)48-29/h7-12,17-21H,4-6,13-16H2,1-3H3,(H2-,36,40,42,43,44,45,46,47)/p+1
InChIKeyXZTFKTRFKIULFL-UHFFFAOYSA-O
XLogP4.58
TPSA180.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.03
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 58803809) is 3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCn1c(=Cc2scc(C)[n+]2CCCS(=O)(=O)O)sc(=CC=C2Sc3ccc(-c4cc5cc(NC(C)=O)ccc5o4)cc3N2CCCS(=O)(=O)O)c1=O.
What is the InChIKey of 3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is XZTFKTRFKIULFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H36N4O9S5/c1-4-37-34(20-33-38(22(2)21-49-33)13-5-15-52(42,43)44)51-31(35(37)41)11-12-32-39(14-6-16-53(45,46)47)27-18-24(7-10-30(27)50-32)29-19-25-17-26(36-23(3)40)8-9-28(25)48-29/h7-12,17-21H,4-6,13-16H2,1-3H3,(H2-,36,40,42,43,44,45,46,47)/p+1.
What are the key properties of 3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 818.03 g/mol, XLogP of 4.58, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-acetamido-1-benzofuran-2-yl)-2-[2-[3-ethyl-2-[[4-methyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58803809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).