3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

C13H13N3O3S3 — CID 164663228

IUPAC3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESCOc1ccc2nc(N3C(=S)NC4CS(=O)(=O)CC43)sc2c1
InChIInChI=1S/C13H13N3O3S3/c1-19-7-2-3-8-11(4-7)21-13(15-8)16-10-6-22(17,18)5-9(10)14-12(16)20/h2-4,9-10H,5-6H2,1H3,(H,14,20)
InChIKeyKFJXYYRDULVPKZ-UHFFFAOYSA-N
MW355.47 g/mol
LogP1.16
Rot. Bonds2

About 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione

3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (PubChem CID 164663228) has the molecular formula C13H13N3O3S3 and a molecular weight of 355.47 g/mol. Its IUPAC name is 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.

Molecular Properties

Compound Name3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
PubChem CID164663228
Molecular FormulaC13H13N3O3S3
Molecular Weight355.47 g/mol
Exact Mass355.01
IUPAC Name3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
SMILESCOc1ccc2nc(N3C(=S)NC4CS(=O)(=O)CC43)sc2c1
InChIInChI=1S/C13H13N3O3S3/c1-19-7-2-3-8-11(4-7)21-13(15-8)16-10-6-22(17,18)5-9(10)14-12(16)20/h2-4,9-10H,5-6H2,1H3,(H,14,20)
InChIKeyKFJXYYRDULVPKZ-UHFFFAOYSA-N
XLogP1.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione with MolForge

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Related Compounds

6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
CID 94216624
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708570
1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
CID 56724809
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpiperidine-4-carboxamide
CID 71802530
2-(6-methoxy-1,3-benzothiazol-2-yl)-1,2-benzothiazol-3-one
CID 2328639
azepan-1-yl-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 15995116
N-methoxy-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611632
1-[4-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90611568
2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole
CID 154581253
1-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dipropylazetidine-3-carboxamide
CID 90604158
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The IUPAC name of 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione (CID 164663228) is 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione.
What is the SMILES notation for 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The canonical SMILES for 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is COc1ccc2nc(N3C(=S)NC4CS(=O)(=O)CC43)sc2c1.
What is the InChIKey of 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
The InChIKey is KFJXYYRDULVPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S3/c1-19-7-2-3-8-11(4-7)21-13(15-8)16-10-6-22(17,18)5-9(10)14-12(16)20/h2-4,9-10H,5-6H2,1H3,(H,14,20).
What are the key properties of 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione?
3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione has a molecular weight of 355.47 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione is sourced from PubChem (CID 164663228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).