3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

C32H33N3O7S5 — CID 71694557

IUPAC3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCn1c(=O)/c(=C\C=C2/SC=C(c3ccccc3)N2CCCS(=O)(=O)O)s/c1=C\c1sc(-c2ccccc2)c[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C32H33N3O7S5/c1-2-34-31(21-30-33(17-9-19-46(37,38)39)22-28(45-30)25-13-7-4-8-14-25)44-27(32(34)36)15-16-29-35(18-10-20-47(40,41)42)26(23-43-29)24-11-5-3-6-12-24/h3-8,11-16,21-23H,2,9-10,17-20H2,1H3,(H-,37,38,39,40,41,42)/b27-15+,29-16-
InChIKeyRZZRVJUAGQRJMY-ZIFFJHFCSA-N
MW731.97 g/mol
LogP3.66
Rot. Bonds13

About 3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 71694557) has the molecular formula C32H33N3O7S5 and a molecular weight of 731.97 g/mol. Its IUPAC name is 3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID71694557
Molecular FormulaC32H33N3O7S5
Molecular Weight731.97 g/mol
Exact Mass731.09
IUPAC Name3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCn1c(=O)/c(=C\C=C2/SC=C(c3ccccc3)N2CCCS(=O)(=O)O)s/c1=C\c1sc(-c2ccccc2)c[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C32H33N3O7S5/c1-2-34-31(21-30-33(17-9-19-46(37,38)39)22-28(45-30)25-13-7-4-8-14-25)44-27(32(34)36)15-16-29-35(18-10-20-47(40,41)42)26(23-43-29)24-11-5-3-6-12-24/h3-8,11-16,21-23H,2,9-10,17-20H2,1H3,(H-,37,38,39,40,41,42)/b27-15+,29-16-
InChIKeyRZZRVJUAGQRJMY-ZIFFJHFCSA-N
XLogP3.66
TPSA140.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.97
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate (CID 71694557) is 3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate is CCn1c(=O)/c(=C\C=C2/SC=C(c3ccccc3)N2CCCS(=O)(=O)O)s/c1=C\c1sc(-c2ccccc2)c[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is RZZRVJUAGQRJMY-ZIFFJHFCSA-N. The full InChI is InChI=1S/C32H33N3O7S5/c1-2-34-31(21-30-33(17-9-19-46(37,38)39)22-28(45-30)25-13-7-4-8-14-25)44-27(32(34)36)15-16-29-35(18-10-20-47(40,41)42)26(23-43-29)24-11-5-3-6-12-24/h3-8,11-16,21-23H,2,9-10,17-20H2,1H3,(H-,37,38,39,40,41,42)/b27-15+,29-16-.
What are the key properties of 3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 731.97 g/mol, XLogP of 3.66, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-5-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 71694557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).