3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one

C18H10N4O2S2 — CID 1296525

IUPAC3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one
SMILESO=C1N=c2ccccc2=C1c1[nH]c(=S)n(-c2nc3ccccc3s2)c1O
InChIInChI=1S/C18H10N4O2S2/c23-15-13(9-5-1-2-6-10(9)19-15)14-16(24)22(17(25)21-14)18-20-11-7-3-4-8-12(11)26-18/h1-8,24H,(H,21,25)
InChIKeyLVLONGWJEWUZRD-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.21
Rot. Bonds2

About 3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one

3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one (PubChem CID 1296525) has the molecular formula C18H10N4O2S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one
PubChem CID1296525
Molecular FormulaC18H10N4O2S2
Molecular Weight378.44 g/mol
Exact Mass378.02
IUPAC Name3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one
SMILESO=C1N=c2ccccc2=C1c1[nH]c(=S)n(-c2nc3ccccc3s2)c1O
InChIInChI=1S/C18H10N4O2S2/c23-15-13(9-5-1-2-6-10(9)19-15)14-16(24)22(17(25)21-14)18-20-11-7-3-4-8-12(11)26-18/h1-8,24H,(H,21,25)
InChIKeyLVLONGWJEWUZRD-UHFFFAOYSA-N
XLogP2.21
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one?
The IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one (CID 1296525) is 3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one?
The canonical SMILES for 3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one is O=C1N=c2ccccc2=C1c1[nH]c(=S)n(-c2nc3ccccc3s2)c1O.
What is the InChIKey of 3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one?
The InChIKey is LVLONGWJEWUZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O2S2/c23-15-13(9-5-1-2-6-10(9)19-15)14-16(24)22(17(25)21-14)18-20-11-7-3-4-8-12(11)26-18/h1-8,24H,(H,21,25).
What are the key properties of 3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one?
3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one has a molecular weight of 378.44 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-2-sulfanylidene-1H-imidazol-5-yl]indol-2-one is sourced from PubChem (CID 1296525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).