(2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate

C16H11Cl2N3O2S — CID 75405446

IUPAC(2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nccs1)OCc1c(Cl)nc(Cl)n1-c1ccccc1
InChIInChI=1S/C16H11Cl2N3O2S/c17-15-12(10-23-14(22)7-6-13-19-8-9-24-13)21(16(18)20-15)11-4-2-1-3-5-11/h1-9H,10H2/b7-6+
InChIKeyJEMKZWXVZCAFCK-VOTSOKGWSA-N
MW380.26 g/mol
LogP4.39
Rot. Bonds5

About (2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate

(2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 75405446) has the molecular formula C16H11Cl2N3O2S and a molecular weight of 380.26 g/mol. Its IUPAC name is (2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
PubChem CID75405446
Molecular FormulaC16H11Cl2N3O2S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name(2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nccs1)OCc1c(Cl)nc(Cl)n1-c1ccccc1
InChIInChI=1S/C16H11Cl2N3O2S/c17-15-12(10-23-14(22)7-6-13-19-8-9-24-13)21(16(18)20-15)11-4-2-1-3-5-11/h1-9H,10H2/b7-6+
InChIKeyJEMKZWXVZCAFCK-VOTSOKGWSA-N
XLogP4.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The IUPAC name of (2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate (CID 75405446) is (2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate.
What is the SMILES notation for (2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The canonical SMILES for (2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate is O=C(/C=C/c1nccs1)OCc1c(Cl)nc(Cl)n1-c1ccccc1.
What is the InChIKey of (2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
The InChIKey is JEMKZWXVZCAFCK-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2S/c17-15-12(10-23-14(22)7-6-13-19-8-9-24-13)21(16(18)20-15)11-4-2-1-3-5-11/h1-9H,10H2/b7-6+.
What are the key properties of (2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate?
(2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 380.26 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 75405446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).