2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid

C16H19NO2S — CID 79142694

IUPAC2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid
SMILESCc1ccc2nc(CC3(CC(=O)O)CCCC3)sc2c1
InChIInChI=1S/C16H19NO2S/c1-11-4-5-12-13(8-11)20-14(17-12)9-16(10-15(18)19)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyGXHGFPURWIBWHJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.18
Rot. Bonds4

About 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid

2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid (PubChem CID 79142694) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid
PubChem CID79142694
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid
SMILESCc1ccc2nc(CC3(CC(=O)O)CCCC3)sc2c1
InChIInChI=1S/C16H19NO2S/c1-11-4-5-12-13(8-11)20-14(17-12)9-16(10-15(18)19)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyGXHGFPURWIBWHJ-UHFFFAOYSA-N
XLogP4.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid (CID 79142694) is 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid is Cc1ccc2nc(CC3(CC(=O)O)CCCC3)sc2c1.
What is the InChIKey of 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid?
The InChIKey is GXHGFPURWIBWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11-4-5-12-13(8-11)20-14(17-12)9-16(10-15(18)19)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid?
2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid is sourced from PubChem (CID 79142694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).