3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate

C28H23ClN2O3S — CID 18730349

IUPAC3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate
SMILESCC[n+]1c(/C=C/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCC(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C28H23ClN2O3S/c1-2-30-23-18-21(29)12-14-25(23)35-27(30)10-6-9-26-31(16-15-28(32)33)22-17-20(11-13-24(22)34-26)19-7-4-3-5-8-19/h3-14,17-18H,2,15-16H2,1H3
InChIKeyQBDDQWVNFZMYTF-UHFFFAOYSA-N
MW503.02 g/mol
LogP5.42
Rot. Bonds7

About 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate

3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate (PubChem CID 18730349) has the molecular formula C28H23ClN2O3S and a molecular weight of 503.02 g/mol. Its IUPAC name is 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate.

Molecular Properties

Compound Name3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate
PubChem CID18730349
Molecular FormulaC28H23ClN2O3S
Molecular Weight503.02 g/mol
Exact Mass502.11
IUPAC Name3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate
SMILESCC[n+]1c(/C=C/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCC(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C28H23ClN2O3S/c1-2-30-23-18-21(29)12-14-25(23)35-27(30)10-6-9-26-31(16-15-28(32)33)22-17-20(11-13-24(22)34-26)19-7-4-3-5-8-19/h3-14,17-18H,2,15-16H2,1H3
InChIKeyQBDDQWVNFZMYTF-UHFFFAOYSA-N
XLogP5.42
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate?
The IUPAC name of 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate (CID 18730349) is 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate.
What is the SMILES notation for 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate?
The canonical SMILES for 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate is CC[n+]1c(/C=C/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCC(=O)[O-])sc2ccc(Cl)cc21.
What is the InChIKey of 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate?
The InChIKey is QBDDQWVNFZMYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O3S/c1-2-30-23-18-21(29)12-14-25(23)35-27(30)10-6-9-26-31(16-15-28(32)33)22-17-20(11-13-24(22)34-26)19-7-4-3-5-8-19/h3-14,17-18H,2,15-16H2,1H3.
What are the key properties of 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate?
3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate has a molecular weight of 503.02 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(E)-3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate is sourced from PubChem (CID 18730349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).