ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate

C18H18NO2S2+ — CID 139649475

IUPACethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1sc2ccccc2[n+]1C)c1ccccc1
InChIInChI=1S/C18H18NO2S2/c1-3-21-17(20)16(13-9-5-4-6-10-13)23-18-19(2)14-11-7-8-12-15(14)22-18/h4-12,16H,3H2,1-2H3/q+1
InChIKeyFHTDPSFKNPAJOE-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.12
Rot. Bonds5

About ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate

ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate (PubChem CID 139649475) has the molecular formula C18H18NO2S2+ and a molecular weight of 344.48 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
PubChem CID139649475
Molecular FormulaC18H18NO2S2+
Molecular Weight344.48 g/mol
Exact Mass344.08
IUPAC Nameethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1sc2ccccc2[n+]1C)c1ccccc1
InChIInChI=1S/C18H18NO2S2/c1-3-21-17(20)16(13-9-5-4-6-10-13)23-18-19(2)14-11-7-8-12-15(14)22-18/h4-12,16H,3H2,1-2H3/q+1
InChIKeyFHTDPSFKNPAJOE-UHFFFAOYSA-N
XLogP4.12
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzhydrylsulfanyl-3-methyl-1,3-benzothiazol-3-ium
CID 139649482
propyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 3513840
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate
CID 139649483
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate
CID 106676911
ethyl 2-(2,4-difluorophenyl)sulfanyl-2-phenylacetate
CID 103603359
ethyl (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-phenylacetate
CID 129370374
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate (CID 139649475) is ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate is CCOC(=O)C(Sc1sc2ccccc2[n+]1C)c1ccccc1.
What is the InChIKey of ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate?
The InChIKey is FHTDPSFKNPAJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NO2S2/c1-3-21-17(20)16(13-9-5-4-6-10-13)23-18-19(2)14-11-7-8-12-15(14)22-18/h4-12,16H,3H2,1-2H3/q+1.
What are the key properties of ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate?
ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate has a molecular weight of 344.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate is sourced from PubChem (CID 139649475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).