[2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate

C28H26N4O4S2 — CID 11272779

IUPAC[2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OCc2ccnc(-c3cc(COC(=O)/C=C/c4nc(C)sc4C)ccn3)c2)c(C)s1
InChIInChI=1S/C28H26N4O4S2/c1-17-23(31-19(3)37-17)5-7-27(33)35-15-21-9-11-29-25(13-21)26-14-22(10-12-30-26)16-36-28(34)8-6-24-18(2)38-20(4)32-24/h5-14H,15-16H2,1-4H3/b7-5+,8-6+
InChIKeyIZWKDFAEHJJJBL-KQQUZDAGSA-N
MW546.67 g/mol
LogP5.80
Rot. Bonds9

About [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate

[2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 11272779) has the molecular formula C28H26N4O4S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID11272779
Molecular FormulaC28H26N4O4S2
Molecular Weight546.67 g/mol
Exact Mass546.14
IUPAC Name[2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OCc2ccnc(-c3cc(COC(=O)/C=C/c4nc(C)sc4C)ccn3)c2)c(C)s1
InChIInChI=1S/C28H26N4O4S2/c1-17-23(31-19(3)37-17)5-7-27(33)35-15-21-9-11-29-25(13-21)26-14-22(10-12-30-26)16-36-28(34)8-6-24-18(2)38-20(4)32-24/h5-14H,15-16H2,1-4H3/b7-5+,8-6+
InChIKeyIZWKDFAEHJJJBL-KQQUZDAGSA-N
XLogP5.80
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate with MolForge

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Related Compounds

[2-[4-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-phenylprop-2-enoate
CID 23251865
[2-[4-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoate
CID 11354226
[2-[4-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl 2-bromo-2-methylpropanoate
CID 101079210
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602
ethyl (E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoate
CID 82579909
ethyl (E)-3-(7-methoxyisoquinolin-1-yl)prop-2-enoate
CID 82579903
[4-[2-[4-[(2-pyridin-2-yl-4-pyridinyl)methoxy]phenyl]ethenyl]phenyl]methyl prop-2-enoate
CID 59600821
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
(3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 55995508
benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
CID 131749659
ethyl (E)-3-(2-amino-4-pyridinyl)prop-2-enoate
CID 68688040
(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 43040848

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate (CID 11272779) is [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate is Cc1nc(/C=C/C(=O)OCc2ccnc(-c3cc(COC(=O)/C=C/c4nc(C)sc4C)ccn3)c2)c(C)s1.
What is the InChIKey of [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is IZWKDFAEHJJJBL-KQQUZDAGSA-N. The full InChI is InChI=1S/C28H26N4O4S2/c1-17-23(31-19(3)37-17)5-7-27(33)35-15-21-9-11-29-25(13-21)26-14-22(10-12-30-26)16-36-28(34)8-6-24-18(2)38-20(4)32-24/h5-14H,15-16H2,1-4H3/b7-5+,8-6+.
What are the key properties of [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate?
[2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 546.67 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]-2-pyridinyl]-4-pyridinyl]methyl (E)-3-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 11272779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).