2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride

C17H14ClNO2S — CID 70617496

IUPAC2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride
SMILESC[n+]1c(C=COC(=O)c2ccccc2)sc2ccccc21.[Cl-]
InChIInChI=1S/C17H14NO2S.ClH/c1-18-14-9-5-6-10-15(14)21-16(18)11-12-20-17(19)13-7-3-2-4-8-13;/h2-12H,1H3;1H/q+1;/p-1
InChIKeyJNSRYDYFVMTDPQ-UHFFFAOYSA-M
MW331.82 g/mol
LogP0.56
Rot. Bonds3

About 2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride

2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride (PubChem CID 70617496) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride.

Molecular Properties

Compound Name2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride
PubChem CID70617496
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride
SMILESC[n+]1c(C=COC(=O)c2ccccc2)sc2ccccc21.[Cl-]
InChIInChI=1S/C17H14NO2S.ClH/c1-18-14-9-5-6-10-15(14)21-16(18)11-12-20-17(19)13-7-3-2-4-8-13;/h2-12H,1H3;1H/q+1;/p-1
InChIKeyJNSRYDYFVMTDPQ-UHFFFAOYSA-M
XLogP0.56
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
[(Z)-prop-1-enyl] benzoate
CID 11412549
[(E)-2-pyridin-4-ylethenyl] benzoate
CID 22438748
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
2-methoxyethenyl benzoate
CID 68559568
2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide
CID 54610956
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
2-(dimethylamino)ethenyl benzoate
CID 129240489
3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
CID 2825584
methyl 4-[(Z,3E)-1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(2-methyl-1-phenylquinolin-4-ylidene)prop-1-en-2-yl]benzoate
CID 158115354
2-methylprop-1-enyl benzoate
CID 10487501

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride?
The IUPAC name of 2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride (CID 70617496) is 2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride.
What is the SMILES notation for 2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride?
The canonical SMILES for 2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride is C[n+]1c(C=COC(=O)c2ccccc2)sc2ccccc21.[Cl-].
What is the InChIKey of 2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride?
The InChIKey is JNSRYDYFVMTDPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14NO2S.ClH/c1-18-14-9-5-6-10-15(14)21-16(18)11-12-20-17(19)13-7-3-2-4-8-13;/h2-12H,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride?
2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride has a molecular weight of 331.82 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride is sourced from PubChem (CID 70617496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).