3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol

C24H24ClN2O3S+ — CID 164820465

About 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol

3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol (PubChem CID 164820465) has the molecular formula C24H24ClN2O3S+ and a molecular weight of 455.99 g/mol. Its IUPAC name is 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol
• PubChem CID: 164820465
• Molecular Formula: C24H24ClN2O3S+
• Molecular Weight: 455.99 g/mol
• Exact Mass: 455.12
• IUPAC Name: 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol
• SMILES: OCCN1/C(=C/C=C/c2cc[n+](CC(O)CO)c3ccccc23)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C24H24ClN2O3S/c25-18-8-9-23-22(14-18)27(12-13-28)24(31-23)7-3-4-17-10-11-26(15-19(30)16-29)21-6-2-1-5-20(17)21/h1-11,14,19,28-30H,12-13,15-16H2/q+1
• InChIKey: ZCXKPYFYBBHESR-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 67.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol?

The IUPAC name of 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol (CID 164820465) is 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol is OCCN1/C(=C/C=C/c2cc[n+](CC(O)CO)c3ccccc23)Sc2ccc(Cl)cc21.

What is the InChIKey of 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol?

The InChIKey is ZCXKPYFYBBHESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN2O3S/c25-18-8-9-23-22(14-18)27(12-13-28)24(31-23)7-3-4-17-10-11-26(15-19(30)16-29)21-6-2-1-5-20(17)21/h1-11,14,19,28-30H,12-13,15-16H2/q+1.

What are the key properties of 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol?

3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol has a molecular weight of 455.99 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E,3Z)-3-[5-chloro-3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1,2-diol is sourced from PubChem (CID 164820465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).