2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole

C12H8INOS — CID 51050254

IUPAC2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole
SMILESCOc1cccc(C#Cc2csc(I)n2)c1
InChIInChI=1S/C12H8INOS/c1-15-11-4-2-3-9(7-11)5-6-10-8-16-12(13)14-10/h2-4,7-8H,1H3
InChIKeySABSSZQRRYVNTI-UHFFFAOYSA-N
MW341.17 g/mol
LogP3.16
Rot. Bonds1

About 2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole

2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole (PubChem CID 51050254) has the molecular formula C12H8INOS and a molecular weight of 341.17 g/mol. Its IUPAC name is 2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole
PubChem CID51050254
Molecular FormulaC12H8INOS
Molecular Weight341.17 g/mol
Exact Mass340.94
IUPAC Name2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole
SMILESCOc1cccc(C#Cc2csc(I)n2)c1
InChIInChI=1S/C12H8INOS/c1-15-11-4-2-3-9(7-11)5-6-10-8-16-12(13)14-10/h2-4,7-8H,1H3
InChIKeySABSSZQRRYVNTI-UHFFFAOYSA-N
XLogP3.16
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Methoxyphenylethynyl)-2-methylthiazole
CID 11564861
Thiazole, 4-(2-(2-methoxyphenyl)ethynyl)-2-methyl-
CID 11665793
3-[(2-Methyl-4-thiazolyl)ethynyl]phenol
CID 11708325
2-(Fluoromethyl)4-(2-(3-methoxyphenyl)ethynyl)thiazole
CID 16737209
2-Fluoro-4-((3-methoxyphenyl)ethynyl)thiazole
CID 51050259
2-Methyl-4-[[3-(trifluoromethoxy)phenyl]ethynyl]thiazole
CID 11616166
4-(3-Methoxyphenyl)ethynyl(thiazol)-2-amine
CID 51050147
2-Chloro-4-((3-methoxyphenyl)ethynyl)thiazole
CID 51050149
2-Bromo-4-((3-methoxyphenyl)ethynyl)thiazole
CID 51050251
3-(4-Methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 72160825
4-Methyl-2-phenoxy-1,3-thiazole
CID 12787013
2-[(3-Methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole
CID 71972669

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole (CID 51050254) is 2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole is COc1cccc(C#Cc2csc(I)n2)c1.
What is the InChIKey of 2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole?
The InChIKey is SABSSZQRRYVNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8INOS/c1-15-11-4-2-3-9(7-11)5-6-10-8-16-12(13)14-10/h2-4,7-8H,1H3.
What are the key properties of 2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole?
2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole has a molecular weight of 341.17 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 51050254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).