[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate

C16H10IN3O3S — CID 10961376

IUPAC[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate
SMILESO=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1I
InChIInChI=1S/C16H10IN3O3S/c17-11-5-2-1-4-10(11)15(22)23-12-6-3-7-18-13(12)14(21)20-16-19-8-9-24-16/h1-9H,(H,19,20,21)
InChIKeySPHRAVWTCSZJDM-UHFFFAOYSA-N
MW451.25 g/mol
LogP3.61
Rot. Bonds4

About [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate

[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate (PubChem CID 10961376) has the molecular formula C16H10IN3O3S and a molecular weight of 451.25 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate
PubChem CID10961376
Molecular FormulaC16H10IN3O3S
Molecular Weight451.25 g/mol
Exact Mass450.95
IUPAC Name[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate
SMILESO=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1I
InChIInChI=1S/C16H10IN3O3S/c17-11-5-2-1-4-10(11)15(22)23-12-6-3-7-18-13(12)14(21)20-16-19-8-9-24-16/h1-9H,(H,19,20,21)
InChIKeySPHRAVWTCSZJDM-UHFFFAOYSA-N
XLogP3.61
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate?
The IUPAC name of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate (CID 10961376) is [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate.
What is the SMILES notation for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate?
The canonical SMILES for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate is O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1I.
What is the InChIKey of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate?
The InChIKey is SPHRAVWTCSZJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10IN3O3S/c17-11-5-2-1-4-10(11)15(22)23-12-6-3-7-18-13(12)14(21)20-16-19-8-9-24-16/h1-9H,(H,19,20,21).
What are the key properties of [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate?
[2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate has a molecular weight of 451.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-ylcarbamoyl)-3-pyridinyl] 2-iodobenzoate is sourced from PubChem (CID 10961376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).