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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Related Compounds

4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568
3-oxophenothiazine-2-carbonitrile
CID 71385021
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile
CID 126202262
4-[3-(1,3-benzothiazol-2-yl)-5-[4-(6-cyanonaphthalen-2-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 167017437
6-amino-5-(1,3-benzothiazol-2-yl)-4-thiophen-2-ylpyridine-3-carbonitrile
CID 54768671
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023

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).