5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile

C12H5IN2S2 — CID 147143795

IUPAC5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile
SMILESN#Cc1cc(-c2nc3ccccc3s2)sc1I
InChIInChI=1S/C12H5IN2S2/c13-11-7(6-14)5-10(16-11)12-15-8-3-1-2-4-9(8)17-12/h1-5H
InChIKeyBSQGHCSJCWMAMB-UHFFFAOYSA-N
MW368.22 g/mol
LogP4.50
Rot. Bonds1

About 5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile

5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile (PubChem CID 147143795) has the molecular formula C12H5IN2S2 and a molecular weight of 368.22 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile
PubChem CID147143795
Molecular FormulaC12H5IN2S2
Molecular Weight368.22 g/mol
Exact Mass367.89
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile
SMILESN#Cc1cc(-c2nc3ccccc3s2)sc1I
InChIInChI=1S/C12H5IN2S2/c13-11-7(6-14)5-10(16-11)12-15-8-3-1-2-4-9(8)17-12/h1-5H
InChIKeyBSQGHCSJCWMAMB-UHFFFAOYSA-N
XLogP4.50
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile (CID 147143795) is 5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile is N#Cc1cc(-c2nc3ccccc3s2)sc1I.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile?
The InChIKey is BSQGHCSJCWMAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5IN2S2/c13-11-7(6-14)5-10(16-11)12-15-8-3-1-2-4-9(8)17-12/h1-5H.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile?
5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile has a molecular weight of 368.22 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile is sourced from PubChem (CID 147143795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).