2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H7I3N2O3S — CID 66379504

IUPAC2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)c2cc(I)cc(I)c2I)n1
InChIInChI=1S/C12H7I3N2O3S/c13-5-1-6(10(15)7(14)2-5)11(18)16-3-9-17-8(4-21-9)12(19)20/h1-2,4H,3H2,(H,16,18)(H,19,20)
InChIKeyQPGMKGXLRZLJRI-UHFFFAOYSA-N
MW639.98 g/mol
LogP3.59
Rot. Bonds4

About 2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379504) has the molecular formula C12H7I3N2O3S and a molecular weight of 639.98 g/mol. Its IUPAC name is 2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379504
Molecular FormulaC12H7I3N2O3S
Molecular Weight639.98 g/mol
Exact Mass639.73
IUPAC Name2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)c2cc(I)cc(I)c2I)n1
InChIInChI=1S/C12H7I3N2O3S/c13-5-1-6(10(15)7(14)2-5)11(18)16-3-9-17-8(4-21-9)12(19)20/h1-2,4H,3H2,(H,16,18)(H,19,20)
InChIKeyQPGMKGXLRZLJRI-UHFFFAOYSA-N
XLogP3.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.98
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380470
2-[[(2,5-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379482
2-[[(3-hydroxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381423
2-[(naphthalene-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 166178694
2-[[(2-bromo-5-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380269
2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379765
2-[[(4-methoxythiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81126813
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99605644
2-[[(2-hydroxy-3-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381219
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245066

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66379504) is 2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)c2cc(I)cc(I)c2I)n1.
What is the InChIKey of 2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QPGMKGXLRZLJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7I3N2O3S/c13-5-1-6(10(15)7(14)2-5)11(18)16-3-9-17-8(4-21-9)12(19)20/h1-2,4H,3H2,(H,16,18)(H,19,20).
What are the key properties of 2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 639.98 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3,5-triiodobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).