methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate

C20H18N2O3S — CID 59542938

IUPACmethyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CSC(c2cc3cccc(Oc4ccccc4)c3[nH]2)=N1
InChIInChI=1S/C20H18N2O3S/c1-24-18(23)11-14-12-26-20(21-14)16-10-13-6-5-9-17(19(13)22-16)25-15-7-3-2-4-8-15/h2-10,14,22H,11-12H2,1H3/t14-/m1/s1
InChIKeyYIVZZOFOXJQRKA-CQSZACIVSA-N
MW366.44 g/mol
LogP4.39
Rot. Bonds5

About methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate

methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate (PubChem CID 59542938) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate
PubChem CID59542938
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namemethyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CSC(c2cc3cccc(Oc4ccccc4)c3[nH]2)=N1
InChIInChI=1S/C20H18N2O3S/c1-24-18(23)11-14-12-26-20(21-14)16-10-13-6-5-9-17(19(13)22-16)25-15-7-3-2-4-8-15/h2-10,14,22H,11-12H2,1H3/t14-/m1/s1
InChIKeyYIVZZOFOXJQRKA-CQSZACIVSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate (CID 59542938) is methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate is COC(=O)C[C@@H]1CSC(c2cc3cccc(Oc4ccccc4)c3[nH]2)=N1.
What is the InChIKey of methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The InChIKey is YIVZZOFOXJQRKA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-24-18(23)11-14-12-26-20(21-14)16-10-13-6-5-9-17(19(13)22-16)25-15-7-3-2-4-8-15/h2-10,14,22H,11-12H2,1H3/t14-/m1/s1.
What are the key properties of methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate?
methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate has a molecular weight of 366.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-2-(7-phenoxy-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 59542938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).