2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride

C19H16ClFN2OS — CID 90666957

IUPAC2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
SMILESCN1/C(=C/C=C/c2oc3ccccc3[n+]2C)Sc2ccc(F)cc21.[Cl-]
InChIInChI=1S/C19H16FN2OS.ClH/c1-21-14-6-3-4-7-16(14)23-18(21)8-5-9-19-22(2)15-12-13(20)10-11-17(15)24-19;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyZPRXJMCNXVAMDS-UHFFFAOYSA-M
MW374.87 g/mol
LogP1.50
Rot. Bonds2

About 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride

2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride (PubChem CID 90666957) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride.

Molecular Properties

Compound Name2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
PubChem CID90666957
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
SMILESCN1/C(=C/C=C/c2oc3ccccc3[n+]2C)Sc2ccc(F)cc21.[Cl-]
InChIInChI=1S/C19H16FN2OS.ClH/c1-21-14-6-3-4-7-16(14)23-18(21)8-5-9-19-22(2)15-12-13(20)10-11-17(15)24-19;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyZPRXJMCNXVAMDS-UHFFFAOYSA-M
XLogP1.50
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride 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 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
The IUPAC name of 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride (CID 90666957) is 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride.
What is the SMILES notation for 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
The canonical SMILES for 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride is CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)Sc2ccc(F)cc21.[Cl-].
What is the InChIKey of 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
The InChIKey is ZPRXJMCNXVAMDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16FN2OS.ClH/c1-21-14-6-3-4-7-16(14)23-18(21)8-5-9-19-22(2)15-12-13(20)10-11-17(15)24-19;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride has a molecular weight of 374.87 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride is sourced from PubChem (CID 90666957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).