dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium

C10H7Cl2FNO2S2+ — CID 134852120

IUPACdichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium
SMILESCCOC(=O)c1cc(F)c2nc([S+](Cl)Cl)sc2c1
InChIInChI=1S/C10H7Cl2FNO2S2/c1-2-16-9(15)5-3-6(13)8-7(4-5)17-10(14-8)18(11)12/h3-4H,2H2,1H3/q+1
InChIKeyLVPIBHLNKLZBOI-UHFFFAOYSA-N
MW327.21 g/mol
LogP3.90
Rot. Bonds3

About dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium

dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium (PubChem CID 134852120) has the molecular formula C10H7Cl2FNO2S2+ and a molecular weight of 327.21 g/mol. Its IUPAC name is dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium.

Molecular Properties

Compound Namedichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium
PubChem CID134852120
Molecular FormulaC10H7Cl2FNO2S2+
Molecular Weight327.21 g/mol
Exact Mass325.93
IUPAC Namedichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium
SMILESCCOC(=O)c1cc(F)c2nc([S+](Cl)Cl)sc2c1
InChIInChI=1S/C10H7Cl2FNO2S2/c1-2-16-9(15)5-3-6(13)8-7(4-5)17-10(14-8)18(11)12/h3-4H,2H2,1H3/q+1
InChIKeyLVPIBHLNKLZBOI-UHFFFAOYSA-N
XLogP3.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
2-ethyl-4-fluoro-1,3-benzothiazole-6-carboxamide
CID 145100828
methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 165009883
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 139405053
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105
methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 161113745
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
ethyl 2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 86681077

Frequently Asked Questions

What is the IUPAC name of dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium?
The IUPAC name of dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium (CID 134852120) is dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium.
What is the SMILES notation for dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium?
The canonical SMILES for dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium is CCOC(=O)c1cc(F)c2nc([S+](Cl)Cl)sc2c1.
What is the InChIKey of dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium?
The InChIKey is LVPIBHLNKLZBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2FNO2S2/c1-2-16-9(15)5-3-6(13)8-7(4-5)17-10(14-8)18(11)12/h3-4H,2H2,1H3/q+1.
What are the key properties of dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium?
dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium has a molecular weight of 327.21 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium is sourced from PubChem (CID 134852120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).