[2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide

C30H25ClINPS2+ — CID 126958036

IUPAC[2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide
SMILESC=CCSc1sc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C30H24ClNPS2.HI/c1-2-22-34-30-28(32-29(35-30)23-18-20-24(31)21-19-23)33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h2-21H,1,22H2;1H/q+1;
InChIKeyNZJLFIPIKJVTFG-UHFFFAOYSA-N
MW657.00 g/mol
LogP7.98
Rot. Bonds8

About [2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide

[2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide (PubChem CID 126958036) has the molecular formula C30H25ClINPS2+ and a molecular weight of 657.00 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide
PubChem CID126958036
Molecular FormulaC30H25ClINPS2+
Molecular Weight657.00 g/mol
Exact Mass655.99
IUPAC Name[2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide
SMILESC=CCSc1sc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C30H24ClNPS2.HI/c1-2-22-34-30-28(32-29(35-30)23-18-20-24(31)21-19-23)33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h2-21H,1,22H2;1H/q+1;
InChIKeyNZJLFIPIKJVTFG-UHFFFAOYSA-N
XLogP7.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.00
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium iodide
CID 45046730
(5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride
CID 45046562
[2-(4-methylphenyl)-5-(2-oxopropylsulfanyl)-1,3-thiazol-4-yl]-triphenylphosphanium
CID 3090638
triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl)phosphanium;hydroiodide
CID 126957790
[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126957740
(5-chloro-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium tetrafluoroborate
CID 45046563
[2-(furan-3-yl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 5073339
5-(4-chlorophenyl)-2-phenyl-1,3-thiazole
CID 101443473
4-[(4-chlorophenyl)-phenylmethyl]-2-(4-fluorophenyl)-5-phenyl-1,3-thiazole
CID 46944717
2-(4-bromophenyl)-4-[(4-chlorophenyl)-phenylmethyl]-5-phenyl-1,3-thiazole
CID 46944926
2-(4-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazole
CID 3617286
4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole
CID 71671044

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide?
The IUPAC name of [2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide (CID 126958036) is [2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide.
What is the SMILES notation for [2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide?
The canonical SMILES for [2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide is C=CCSc1sc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of [2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide?
The InChIKey is NZJLFIPIKJVTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNPS2.HI/c1-2-22-34-30-28(32-29(35-30)23-18-20-24(31)21-19-23)33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h2-21H,1,22H2;1H/q+1;.
What are the key properties of [2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide?
[2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide has a molecular weight of 657.00 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl]-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 126958036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).