2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C23H23NO4S2 — CID 141142132

IUPAC2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CC(O)OCC2c3ccccc3-c3ccccc32)cs1)C(=O)O
InChIInChI=1S/C23H23NO4S2/c1-23(2,21(26)27)30-22-24-14(13-29-22)11-20(25)28-12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,13,19-20,25H,11-12H2,1-2H3,(H,26,27)
InChIKeyWGOKVOJHPPSADA-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.79
Rot. Bonds8

About 2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 141142132) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID141142132
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Name2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CC(O)OCC2c3ccccc3-c3ccccc32)cs1)C(=O)O
InChIInChI=1S/C23H23NO4S2/c1-23(2,21(26)27)30-22-24-14(13-29-22)11-20(25)28-12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,13,19-20,25H,11-12H2,1-2H3,(H,26,27)
InChIKeyWGOKVOJHPPSADA-UHFFFAOYSA-N
XLogP4.79
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-3H-1,3-thiazole-2-thione
CID 141142112
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanoic acid
CID 172529353
2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 141142066
2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59758863
2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758960
1-(9H-fluoren-9-ylmethoxy)ethanol
CID 143514998
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103747971
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid
CID 138376162
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 141142132) is 2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CC(O)OCC2c3ccccc3-c3ccccc32)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is WGOKVOJHPPSADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-23(2,21(26)27)30-22-24-14(13-29-22)11-20(25)28-12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,13,19-20,25H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 441.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 141142132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).