2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid

C13H19NO3S — CID 116744490

IUPAC2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid
SMILESCOC1(c2nc(CC(=O)O)cs2)CCCCCC1
InChIInChI=1S/C13H19NO3S/c1-17-13(6-4-2-3-5-7-13)12-14-10(9-18-12)8-11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeySQYIAYSXQBQKME-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.97
Rot. Bonds4

About 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 116744490) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID116744490
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid
SMILESCOC1(c2nc(CC(=O)O)cs2)CCCCCC1
InChIInChI=1S/C13H19NO3S/c1-17-13(6-4-2-3-5-7-13)12-14-10(9-18-12)8-11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeySQYIAYSXQBQKME-UHFFFAOYSA-N
XLogP2.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid (CID 116744490) is 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid is COC1(c2nc(CC(=O)O)cs2)CCCCCC1.
What is the InChIKey of 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SQYIAYSXQBQKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-17-13(6-4-2-3-5-7-13)12-14-10(9-18-12)8-11(15)16/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 269.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 116744490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).