methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H27NO4S — CID 70855246

IUPACmethyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1nc(-c2ccccc2)sc1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C25H27NO4S/c1-25(2,3)30-21(24(27)28-4)20-22(31-23(26-20)16-9-6-5-7-10-16)18-12-13-19-17(15-18)11-8-14-29-19/h5-7,9-10,12-13,15,21H,8,11,14H2,1-4H3
InChIKeyKUZUFXFZFHTZQQ-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.83
Rot. Bonds5

About methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 70855246) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID70855246
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Namemethyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1nc(-c2ccccc2)sc1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C25H27NO4S/c1-25(2,3)30-21(24(27)28-4)20-22(31-23(26-20)16-9-6-5-7-10-16)18-12-13-19-17(15-18)11-8-14-29-19/h5-7,9-10,12-13,15,21H,8,11,14H2,1-4H3
InChIKeyKUZUFXFZFHTZQQ-UHFFFAOYSA-N
XLogP5.83
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 70855246) is methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1nc(-c2ccccc2)sc1-c1ccc2c(c1)CCCO2.
What is the InChIKey of methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is KUZUFXFZFHTZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-25(2,3)30-21(24(27)28-4)20-22(31-23(26-20)16-9-6-5-7-10-16)18-12-13-19-17(15-18)11-8-14-29-19/h5-7,9-10,12-13,15,21H,8,11,14H2,1-4H3.
What are the key properties of methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 437.56 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 70855246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).