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

C12H17NO2S — CID 174749593

IUPAC2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nc(CC2CCCCC2)cs1
InChIInChI=1S/C12H17NO2S/c14-12(15)7-11-13-10(8-16-11)6-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,14,15)
InChIKeyYJQLALSQSHQJII-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.89
Rot. Bonds4

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

2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid (PubChem CID 174749593) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid
PubChem CID174749593
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nc(CC2CCCCC2)cs1
InChIInChI=1S/C12H17NO2S/c14-12(15)7-11-13-10(8-16-11)6-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,14,15)
InChIKeyYJQLALSQSHQJII-UHFFFAOYSA-N
XLogP2.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid?
The IUPAC name of 2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid (CID 174749593) is 2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid is O=C(O)Cc1nc(CC2CCCCC2)cs1.
What is the InChIKey of 2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid?
The InChIKey is YJQLALSQSHQJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-12(15)7-11-13-10(8-16-11)6-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,14,15).
What are the key properties of 2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid?
2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid has a molecular weight of 239.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]acetic acid is sourced from PubChem (CID 174749593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).