(E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one

C16H10INOS2 — CID 60583193

IUPAC(E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ccsc2)n1)c1ccc(I)cc1
InChIInChI=1S/C16H10INOS2/c17-13-3-1-11(2-4-13)15(19)6-5-14-10-21-16(18-14)12-7-8-20-9-12/h1-10H/b6-5+
InChIKeyPZHPDGACILYYLN-AATRIKPKSA-N
MW423.30 g/mol
LogP5.37
Rot. Bonds4

About (E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one

(E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 60583193) has the molecular formula C16H10INOS2 and a molecular weight of 423.30 g/mol. Its IUPAC name is (E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID60583193
Molecular FormulaC16H10INOS2
Molecular Weight423.30 g/mol
Exact Mass422.92
IUPAC Name(E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ccsc2)n1)c1ccc(I)cc1
InChIInChI=1S/C16H10INOS2/c17-13-3-1-11(2-4-13)15(19)6-5-14-10-21-16(18-14)12-7-8-20-9-12/h1-10H/b6-5+
InChIKeyPZHPDGACILYYLN-AATRIKPKSA-N
XLogP5.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 60583193) is (E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1csc(-c2ccsc2)n1)c1ccc(I)cc1.
What is the InChIKey of (E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is PZHPDGACILYYLN-AATRIKPKSA-N. The full InChI is InChI=1S/C16H10INOS2/c17-13-3-1-11(2-4-13)15(19)6-5-14-10-21-16(18-14)12-7-8-20-9-12/h1-10H/b6-5+.
What are the key properties of (E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 423.30 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 60583193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).