[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate

C19H18FNO2S — CID 135068071

IUPAC[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate
SMILESCc1cccc(OC(=O)C(C)(C)C)c1-c1nc2cc(F)ccc2s1
InChIInChI=1S/C19H18FNO2S/c1-11-6-5-7-14(23-18(22)19(2,3)4)16(11)17-21-13-10-12(20)8-9-15(13)24-17/h5-10H,1-4H3
InChIKeyDKCXQWDMDPIIQX-UHFFFAOYSA-N
MW343.42 g/mol
LogP5.36
Rot. Bonds2

About [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate

[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate (PubChem CID 135068071) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate
PubChem CID135068071
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Name[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate
SMILESCc1cccc(OC(=O)C(C)(C)C)c1-c1nc2cc(F)ccc2s1
InChIInChI=1S/C19H18FNO2S/c1-11-6-5-7-14(23-18(22)19(2,3)4)16(11)17-21-13-10-12(20)8-9-15(13)24-17/h5-10H,1-4H3
InChIKeyDKCXQWDMDPIIQX-UHFFFAOYSA-N
XLogP5.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate (CID 135068071) is [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate is Cc1cccc(OC(=O)C(C)(C)C)c1-c1nc2cc(F)ccc2s1.
What is the InChIKey of [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate?
The InChIKey is DKCXQWDMDPIIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2S/c1-11-6-5-7-14(23-18(22)19(2,3)4)16(11)17-21-13-10-12(20)8-9-15(13)24-17/h5-10H,1-4H3.
What are the key properties of [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate?
[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate has a molecular weight of 343.42 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135068071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).