2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid

C10H6INO2S — CID 58016057

IUPAC2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(I)nc1-c1ccccc1
InChIInChI=1S/C10H6INO2S/c11-10-12-7(8(15-10)9(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)
InChIKeyNMAAXIBMDGAPGM-UHFFFAOYSA-N
MW331.13 g/mol
LogP3.11
Rot. Bonds2

About 2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid

2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 58016057) has the molecular formula C10H6INO2S and a molecular weight of 331.13 g/mol. Its IUPAC name is 2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID58016057
Molecular FormulaC10H6INO2S
Molecular Weight331.13 g/mol
Exact Mass330.92
IUPAC Name2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(I)nc1-c1ccccc1
InChIInChI=1S/C10H6INO2S/c11-10-12-7(8(15-10)9(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)
InChIKeyNMAAXIBMDGAPGM-UHFFFAOYSA-N
XLogP3.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.13
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
4-(4-bromophenyl)-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 131954927
2-(4-hydroxyphenyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 136889078
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 81174102
4-phenyl-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 73012806
4-phenyl-2-(sulfamoylmethyl)-1,3-thiazole-5-carboxylic acid
CID 113390002
2-(cyclopropylmethyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 81173771
2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 118727567
2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 71148060
2-(cyclobutanecarbonylamino)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226544
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 58016057) is 2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(I)nc1-c1ccccc1.
What is the InChIKey of 2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NMAAXIBMDGAPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6INO2S/c11-10-12-7(8(15-10)9(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14).
What are the key properties of 2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 331.13 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58016057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).