[4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate

C20H16FNO2S — CID 140814636

IUPAC[4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate
SMILESCc1c(OC(=O)C2C=CCC2)ccc(-c2cccc3cnsc23)c1F
InChIInChI=1S/C20H16FNO2S/c1-12-17(24-20(23)13-5-2-3-6-13)10-9-15(18(12)21)16-8-4-7-14-11-22-25-19(14)16/h2,4-5,7-11,13H,3,6H2,1H3
InChIKeySZXSPHMWRUREJO-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.28
Rot. Bonds3

About [4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate

[4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate (PubChem CID 140814636) has the molecular formula C20H16FNO2S and a molecular weight of 353.42 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate
PubChem CID140814636
Molecular FormulaC20H16FNO2S
Molecular Weight353.42 g/mol
Exact Mass353.09
IUPAC Name[4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate
SMILESCc1c(OC(=O)C2C=CCC2)ccc(-c2cccc3cnsc23)c1F
InChIInChI=1S/C20H16FNO2S/c1-12-17(24-20(23)13-5-2-3-6-13)10-9-15(18(12)21)16-8-4-7-14-11-22-25-19(14)16/h2,4-5,7-11,13H,3,6H2,1H3
InChIKeySZXSPHMWRUREJO-UHFFFAOYSA-N
XLogP5.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Methoxy-7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazole
CID 131985815
Tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate
CID 131985817
7-(4-Fluoronaphthalen-1-yl)-6-methoxy-1,2-benzothiazole
CID 131985834
(3-fluoro-2-methylphenyl) (1S)-3-(1,2-benzothiazol-7-yl)-1-methylcyclopent-2-ene-1-carboxylate
CID 132015799
6-(3,5-Difluorophenoxy)-7-methyl-1,2-benzothiazole
CID 175746116
2,4,4-Trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
CID 160859030
Methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate
CID 22558907
3-[3-(1,2-Benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid
CID 22559145
[3-[4-(4-Methoxyphenyl)-1,2-thiazol-5-yl]-5-methylphenyl] acetate
CID 68058727
3-[3-(1,2-Benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid
CID 68826696
Ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate
CID 121461398
Ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate
CID 123396640

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate?
The IUPAC name of [4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate (CID 140814636) is [4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for [4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate?
The canonical SMILES for [4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate is Cc1c(OC(=O)C2C=CCC2)ccc(-c2cccc3cnsc23)c1F.
What is the InChIKey of [4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate?
The InChIKey is SZXSPHMWRUREJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO2S/c1-12-17(24-20(23)13-5-2-3-6-13)10-9-15(18(12)21)16-8-4-7-14-11-22-25-19(14)16/h2,4-5,7-11,13H,3,6H2,1H3.
What are the key properties of [4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate?
[4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 140814636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).