4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C14H8N4O3S2 — CID 169327956

IUPAC4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc3[nH]c(=S)sc3c1)C(=O)NC2=O
InChIInChI=1S/C14H8N4O3S2/c15-11-10-6(12(20)17-13(10)21)4-9(19)18(11)5-1-2-7-8(3-5)23-14(22)16-7/h1-4H,15H2,(H,16,22)(H,17,20,21)
InChIKeyHVHSKWOEDGLVSE-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.58
Rot. Bonds1

About 4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327956) has the molecular formula C14H8N4O3S2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327956
Molecular FormulaC14H8N4O3S2
Molecular Weight344.38 g/mol
Exact Mass344.00
IUPAC Name4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc3[nH]c(=S)sc3c1)C(=O)NC2=O
InChIInChI=1S/C14H8N4O3S2/c15-11-10-6(12(20)17-13(10)21)4-9(19)18(11)5-1-2-7-8(3-5)23-14(22)16-7/h1-4H,15H2,(H,16,22)(H,17,20,21)
InChIKeyHVHSKWOEDGLVSE-UHFFFAOYSA-N
XLogP1.58
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(4-methyl-2-oxo-1H-quinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329453
4-amino-5-(4-bromo-3-ethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327552
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-amino-5-(2-methyl-1-benzofuran-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327876
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330627
4-amino-5-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
4-amino-5-[4-iodo-3-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327347
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid
CID 169331497

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327956) is 4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc3[nH]c(=S)sc3c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is HVHSKWOEDGLVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O3S2/c15-11-10-6(12(20)17-13(10)21)4-9(19)18(11)5-1-2-7-8(3-5)23-14(22)16-7/h1-4H,15H2,(H,16,22)(H,17,20,21).
What are the key properties of 4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 344.38 g/mol, XLogP of 1.58, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).