2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid

C16H19NO2S — CID 117467701

IUPAC2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid
SMILESCC(C)(C)c1nc2ccc(C3(CC(=O)O)CC3)cc2s1
InChIInChI=1S/C16H19NO2S/c1-15(2,3)14-17-11-5-4-10(8-12(11)20-14)16(6-7-16)9-13(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyGGRCXPMXWOLXKI-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.10
Rot. Bonds3

About 2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid

2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid (PubChem CID 117467701) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid
PubChem CID117467701
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid
SMILESCC(C)(C)c1nc2ccc(C3(CC(=O)O)CC3)cc2s1
InChIInChI=1S/C16H19NO2S/c1-15(2,3)14-17-11-5-4-10(8-12(11)20-14)16(6-7-16)9-13(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyGGRCXPMXWOLXKI-UHFFFAOYSA-N
XLogP4.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclohexyl]methanamine
CID 117487447
3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315
2-[1-(2H-benzotriazol-5-yl)cyclopropyl]acetic acid
CID 84785166
2-amino-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide;hydrochloride
CID 119317982
2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
CID 142320574
2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide
CID 119773991
1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanol
CID 84698997
2-[1-[4-(2-methoxypropan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117373943
2-[1-(1-methoxyisoquinolin-7-yl)cyclopropyl]acetic acid
CID 117396222
N-(2-tert-butyl-1,3-benzothiazol-6-yl)-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119774008
2-[1-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107682

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid (CID 117467701) is 2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid is CC(C)(C)c1nc2ccc(C3(CC(=O)O)CC3)cc2s1.
What is the InChIKey of 2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid?
The InChIKey is GGRCXPMXWOLXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-15(2,3)14-17-11-5-4-10(8-12(11)20-14)16(6-7-16)9-13(18)19/h4-5,8H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid?
2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-tert-butyl-1,3-benzothiazol-6-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117467701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).