2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

C14H21NO3S2 — CID 103156219

IUPAC2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCC(O)CC2CCCC2)sc1CC(=O)O
InChIInChI=1S/C14H21NO3S2/c1-9-12(7-13(17)18)20-14(15-9)19-8-11(16)6-10-4-2-3-5-10/h10-11,16H,2-8H2,1H3,(H,17,18)
InChIKeyNAZWCRMPUOWRJP-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.11
Rot. Bonds7

About 2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 103156219) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID103156219
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCC(O)CC2CCCC2)sc1CC(=O)O
InChIInChI=1S/C14H21NO3S2/c1-9-12(7-13(17)18)20-14(15-9)19-8-11(16)6-10-4-2-3-5-10/h10-11,16H,2-8H2,1H3,(H,17,18)
InChIKeyNAZWCRMPUOWRJP-UHFFFAOYSA-N
XLogP3.11
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 103156219) is 2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCC(O)CC2CCCC2)sc1CC(=O)O.
What is the InChIKey of 2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is NAZWCRMPUOWRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-9-12(7-13(17)18)20-14(15-9)19-8-11(16)6-10-4-2-3-5-10/h10-11,16H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 315.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 103156219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).