2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile

C12H5IN4S2 — CID 146351463

IUPAC2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(-c2cccc(-c3csc(I)n3)n2)n1
InChIInChI=1S/C12H5IN4S2/c13-12-17-10(6-19-12)8-2-1-3-9(16-8)11-15-7(4-14)5-18-11/h1-3,5-6H
InChIKeyGDQZUUTUCVMHBD-UHFFFAOYSA-N
MW396.24 g/mol
LogP3.80
Rot. Bonds2

About 2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile

2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile (PubChem CID 146351463) has the molecular formula C12H5IN4S2 and a molecular weight of 396.24 g/mol. Its IUPAC name is 2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile
PubChem CID146351463
Molecular FormulaC12H5IN4S2
Molecular Weight396.24 g/mol
Exact Mass395.90
IUPAC Name2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(-c2cccc(-c3csc(I)n3)n2)n1
InChIInChI=1S/C12H5IN4S2/c13-12-17-10(6-19-12)8-2-1-3-9(16-8)11-15-7(4-14)5-18-11/h1-3,5-6H
InChIKeyGDQZUUTUCVMHBD-UHFFFAOYSA-N
XLogP3.80
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile (CID 146351463) is 2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile is N#Cc1csc(-c2cccc(-c3csc(I)n3)n2)n1.
What is the InChIKey of 2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile?
The InChIKey is GDQZUUTUCVMHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5IN4S2/c13-12-17-10(6-19-12)8-2-1-3-9(16-8)11-15-7(4-14)5-18-11/h1-3,5-6H.
What are the key properties of 2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile?
2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile has a molecular weight of 396.24 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-iodo-1,3-thiazol-4-yl)-2-pyridinyl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 146351463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).