[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C28H25FN2O3S — CID 2371711

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)C4(c5ccccc5F)CCCC4)cc3)sc2c1
InChIInChI=1S/C28H25FN2O3S/c1-18-8-13-23-24(16-18)35-26(31-23)19-9-11-20(12-10-19)30-25(32)17-34-27(33)28(14-4-5-15-28)21-6-2-3-7-22(21)29/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,30,32)
InChIKeyVFGOUFAXXIDDLI-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.40
Rot. Bonds6

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2371711) has the molecular formula C28H25FN2O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2371711
Molecular FormulaC28H25FN2O3S
Molecular Weight488.58 g/mol
Exact Mass488.16
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)C4(c5ccccc5F)CCCC4)cc3)sc2c1
InChIInChI=1S/C28H25FN2O3S/c1-18-8-13-23-24(16-18)35-26(31-23)19-9-11-20(12-10-19)30-25(32)17-34-27(33)28(14-4-5-15-28)21-6-2-3-7-22(21)29/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,30,32)
InChIKeyVFGOUFAXXIDDLI-UHFFFAOYSA-N
XLogP6.40
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 2371711) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)C4(c5ccccc5F)CCCC4)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is VFGOUFAXXIDDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3S/c1-18-8-13-23-24(16-18)35-26(31-23)19-9-11-20(12-10-19)30-25(32)17-34-27(33)28(14-4-5-15-28)21-6-2-3-7-22(21)29/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H,30,32).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2371711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).