2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C12H10IN3O3S — CID 66379765

IUPAC2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)Nc1cccc(I)c1
InChIInChI=1S/C12H10IN3O3S/c13-7-2-1-3-8(4-7)15-12(19)14-5-10-16-9(6-20-10)11(17)18/h1-4,6H,5H2,(H,17,18)(H2,14,15,19)
InChIKeyVKCPBNOANLUGHH-UHFFFAOYSA-N
MW403.20 g/mol
LogP2.77
Rot. Bonds4

About 2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379765) has the molecular formula C12H10IN3O3S and a molecular weight of 403.20 g/mol. Its IUPAC name is 2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379765
Molecular FormulaC12H10IN3O3S
Molecular Weight403.20 g/mol
Exact Mass402.95
IUPAC Name2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)Nc1cccc(I)c1
InChIInChI=1S/C12H10IN3O3S/c13-7-2-1-3-8(4-7)15-12(19)14-5-10-16-9(6-20-10)11(17)18/h1-4,6H,5H2,(H,17,18)(H2,14,15,19)
InChIKeyVKCPBNOANLUGHH-UHFFFAOYSA-N
XLogP2.77
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373706
2-[[(3-fluorophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381067
2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374282
2-[[(2,3-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380158
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381509
2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381121
2-[[(2,4-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378977
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
1-(3-aminophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 54962764
2-[[(3-hydroxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381423
2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66379765) is 2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCc1nc(C(=O)O)cs1)Nc1cccc(I)c1.
What is the InChIKey of 2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VKCPBNOANLUGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O3S/c13-7-2-1-3-8(4-7)15-12(19)14-5-10-16-9(6-20-10)11(17)18/h1-4,6H,5H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 403.20 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).