(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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Related Compounds

(E)-1-(4-morpholin-4-ylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 60582996
(E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 60583286
1-(4-hydroxyphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 163050348
N-[4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]phenyl]methanesulfonamide
CID 72684489
2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile
CID 47393622
3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78905666
4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
CID 78787124
(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one
CID 8858555
4-[3-[2-(furan-2-yl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
CID 78905650
3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 78905646
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329
2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate
CID 60582978

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).