3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane

C21H27NO2S2 — CID 161063078

IUPAC3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane
SMILESC.Cc1nc(CCSc2cccc3c2CCC=C3CCC(=O)O)c(C)s1
InChIInChI=1S/C20H23NO2S2.CH4/c1-13-18(21-14(2)25-13)11-12-24-19-8-4-6-16-15(9-10-20(22)23)5-3-7-17(16)19;/h4-6,8H,3,7,9-12H2,1-2H3,(H,22,23);1H4
InChIKeyUDQOLTSGMNRHDX-UHFFFAOYSA-N
MW389.59 g/mol
LogP5.93
Rot. Bonds7

About 3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane

3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane (PubChem CID 161063078) has the molecular formula C21H27NO2S2 and a molecular weight of 389.59 g/mol. Its IUPAC name is 3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane.

Molecular Properties

Compound Name3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane
PubChem CID161063078
Molecular FormulaC21H27NO2S2
Molecular Weight389.59 g/mol
Exact Mass389.15
IUPAC Name3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane
SMILESC.Cc1nc(CCSc2cccc3c2CCC=C3CCC(=O)O)c(C)s1
InChIInChI=1S/C20H23NO2S2.CH4/c1-13-18(21-14(2)25-13)11-12-24-19-8-4-6-16-15(9-10-20(22)23)5-3-7-17(16)19;/h4-6,8H,3,7,9-12H2,1-2H3,(H,22,23);1H4
InChIKeyUDQOLTSGMNRHDX-UHFFFAOYSA-N
XLogP5.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.59
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane?
The IUPAC name of 3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane (CID 161063078) is 3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane.
What is the SMILES notation for 3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane?
The canonical SMILES for 3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane is C.Cc1nc(CCSc2cccc3c2CCC=C3CCC(=O)O)c(C)s1.
What is the InChIKey of 3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane?
The InChIKey is UDQOLTSGMNRHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S2.CH4/c1-13-18(21-14(2)25-13)11-12-24-19-8-4-6-16-15(9-10-20(22)23)5-3-7-17(16)19;/h4-6,8H,3,7,9-12H2,1-2H3,(H,22,23);1H4.
What are the key properties of 3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane?
3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane has a molecular weight of 389.59 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethylsulfanyl]-3,4-dihydronaphthalen-1-yl]propanoic acid;methane is sourced from PubChem (CID 161063078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).