3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione

C10H7N3OS2 — CID 91899621

IUPAC3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione
SMILESOc1c[nH]c(=S)n1-c1nc2ccccc2s1
InChIInChI=1S/C10H7N3OS2/c14-8-5-11-9(15)13(8)10-12-6-3-1-2-4-7(6)16-10/h1-5,14H,(H,11,15)
InChIKeyXEOBOVLNPUJBPN-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.85
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione

3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione (PubChem CID 91899621) has the molecular formula C10H7N3OS2 and a molecular weight of 249.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione
PubChem CID91899621
Molecular FormulaC10H7N3OS2
Molecular Weight249.32 g/mol
Exact Mass249.00
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione
SMILESOc1c[nH]c(=S)n1-c1nc2ccccc2s1
InChIInChI=1S/C10H7N3OS2/c14-8-5-11-9(15)13(8)10-12-6-3-1-2-4-7(6)16-10/h1-5,14H,(H,11,15)
InChIKeyXEOBOVLNPUJBPN-UHFFFAOYSA-N
XLogP2.85
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one
CID 1296525
2-(2-methylbenzimidazol-1-yl)-1,3-benzothiazole
CID 79753561
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 24544575
10-(1,3-benzothiazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 121298667
2-(5-phenylindolo[3,2-b]indol-10-yl)-1,3-benzothiazole
CID 121298561
CID 58036200
CID 58036200
[1-(1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-phenylmethanone
CID 123176726
22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250060
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-(2-methyl-4,5-dihydroimidazol-1-yl)-1,3-benzothiazole
CID 15176220
2-(tetrazol-2-yl)-1,3-benzothiazole
CID 10130426
2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
CID 90249801

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione (CID 91899621) is 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione is Oc1c[nH]c(=S)n1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione?
The InChIKey is XEOBOVLNPUJBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS2/c14-8-5-11-9(15)13(8)10-12-6-3-1-2-4-7(6)16-10/h1-5,14H,(H,11,15).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione?
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione has a molecular weight of 249.32 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-hydroxy-1H-imidazole-2-thione is sourced from PubChem (CID 91899621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).