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

C26H29NO4S — CID 70855245

IUPACethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1sc(-c2ccccc2)nc1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C26H29NO4S/c1-5-29-25(28)22(31-26(2,3)4)23-21(27-24(32-23)17-10-7-6-8-11-17)19-13-14-20-18(16-19)12-9-15-30-20/h6-8,10-11,13-14,16,22H,5,9,12,15H2,1-4H3
InChIKeyJVZLWBSNBPQVAR-UHFFFAOYSA-N
MW451.59 g/mol
LogP6.22
Rot. Bonds6

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

ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 70855245) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID70855245
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Nameethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1sc(-c2ccccc2)nc1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C26H29NO4S/c1-5-29-25(28)22(31-26(2,3)4)23-21(27-24(32-23)17-10-7-6-8-11-17)19-13-14-20-18(16-19)12-9-15-30-20/h6-8,10-11,13-14,16,22H,5,9,12,15H2,1-4H3
InChIKeyJVZLWBSNBPQVAR-UHFFFAOYSA-N
XLogP6.22
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 70855245) is ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1sc(-c2ccccc2)nc1-c1ccc2c(c1)CCCO2.
What is the InChIKey of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is JVZLWBSNBPQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-5-29-25(28)22(31-26(2,3)4)23-21(27-24(32-23)17-10-7-6-8-11-17)19-13-14-20-18(16-19)12-9-15-30-20/h6-8,10-11,13-14,16,22H,5,9,12,15H2,1-4H3.
What are the key properties of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 451.59 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 70855245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).