3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C30H30N2O4S2 — CID 5485622

IUPAC3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CC)=C\c1sc2ccccc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C30H30N2O4S2/c1-3-22(20-30-32(17-10-18-38(33,34)35)25-13-8-9-14-28(25)37-30)19-29-31(4-2)26-21-24(15-16-27(26)36-29)23-11-6-5-7-12-23/h5-9,11-16,19-21H,3-4,10,17-18H2,1-2H3
InChIKeyAXRIZLCXXQKAOQ-UHFFFAOYSA-N
MW546.71 g/mol
LogP6.34
Rot. Bonds9

About 3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 5485622) has the molecular formula C30H30N2O4S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID5485622
Molecular FormulaC30H30N2O4S2
Molecular Weight546.71 g/mol
Exact Mass546.16
IUPAC Name3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CC)=C\c1sc2ccccc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C30H30N2O4S2/c1-3-22(20-30-32(17-10-18-38(33,34)35)25-13-8-9-14-28(25)37-30)19-29-31(4-2)26-21-24(15-16-27(26)36-29)23-11-6-5-7-12-23/h5-9,11-16,19-21H,3-4,10,17-18H2,1-2H3
InChIKeyAXRIZLCXXQKAOQ-UHFFFAOYSA-N
XLogP6.34
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 5485622) is 3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CC)=C\c1sc2ccccc2[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is AXRIZLCXXQKAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S2/c1-3-22(20-30-32(17-10-18-38(33,34)35)25-13-8-9-14-28(25)37-30)19-29-31(4-2)26-21-24(15-16-27(26)36-29)23-11-6-5-7-12-23/h5-9,11-16,19-21H,3-4,10,17-18H2,1-2H3.
What are the key properties of 3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 546.71 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 5485622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).