[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

C20H20N2O3S2 — CID 7806748

IUPAC[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESCc1cc(C(=O)COC(=O)[C@@H](C)Sc2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C20H20N2O3S2/c1-13-11-17(14(2)22(13)20-21-9-10-26-20)18(23)12-25-19(24)15(3)27-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3/t15-/m1/s1
InChIKeyIIFDEGFPXLMQIB-OAHLLOKOSA-N
MW400.53 g/mol
LogP4.46
Rot. Bonds7

About [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (PubChem CID 7806748) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
PubChem CID7806748
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESCc1cc(C(=O)COC(=O)[C@@H](C)Sc2ccccc2)c(C)n1-c1nccs1
InChIInChI=1S/C20H20N2O3S2/c1-13-11-17(14(2)22(13)20-21-9-10-26-20)18(23)12-25-19(24)15(3)27-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3/t15-/m1/s1
InChIKeyIIFDEGFPXLMQIB-OAHLLOKOSA-N
XLogP4.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (CID 7806748) is [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is Cc1cc(C(=O)COC(=O)[C@@H](C)Sc2ccccc2)c(C)n1-c1nccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The InChIKey is IIFDEGFPXLMQIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-13-11-17(14(2)22(13)20-21-9-10-26-20)18(23)12-25-19(24)15(3)27-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3/t15-/m1/s1.
What are the key properties of [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate has a molecular weight of 400.53 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).