5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one

C25H30N4O5S — CID 90994218

IUPAC5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESC=C(CCC(=CC)Cc1sc(=O)[nH]c1O)OCCN(C)c1cc(Oc2ccc(OC)cc2)ncn1
InChIInChI=1S/C25H30N4O5S/c1-5-18(14-21-24(30)28-25(31)35-21)7-6-17(2)33-13-12-29(3)22-15-23(27-16-26-22)34-20-10-8-19(32-4)9-11-20/h5,8-11,15-16,30H,2,6-7,12-14H2,1,3-4H3,(H,28,31)
InChIKeyWCUAMHYQFHKYDT-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.67
Rot. Bonds13

About 5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 90994218) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID90994218
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESC=C(CCC(=CC)Cc1sc(=O)[nH]c1O)OCCN(C)c1cc(Oc2ccc(OC)cc2)ncn1
InChIInChI=1S/C25H30N4O5S/c1-5-18(14-21-24(30)28-25(31)35-21)7-6-17(2)33-13-12-29(3)22-15-23(27-16-26-22)34-20-10-8-19(32-4)9-11-20/h5,8-11,15-16,30H,2,6-7,12-14H2,1,3-4H3,(H,28,31)
InChIKeyWCUAMHYQFHKYDT-UHFFFAOYSA-N
XLogP4.67
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 90994218) is 5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one is C=C(CCC(=CC)Cc1sc(=O)[nH]c1O)OCCN(C)c1cc(Oc2ccc(OC)cc2)ncn1.
What is the InChIKey of 5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is WCUAMHYQFHKYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-5-18(14-21-24(30)28-25(31)35-21)7-6-17(2)33-13-12-29(3)22-15-23(27-16-26-22)34-20-10-8-19(32-4)9-11-20/h5,8-11,15-16,30H,2,6-7,12-14H2,1,3-4H3,(H,28,31).
What are the key properties of 5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 498.61 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethylidene-5-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]hex-5-enyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 90994218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).