5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C13H11N3OS3 — CID 75505949

IUPAC5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1csc(-c2nc3sc4c(c3c(=O)[nH]2)CCSC4)n1
InChIInChI=1S/C13H11N3OS3/c1-6-4-19-13(14-6)10-15-11(17)9-7-2-3-18-5-8(7)20-12(9)16-10/h4H,2-3,5H2,1H3,(H,15,16,17)
InChIKeyPDEVEGZOSZEWCN-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.21
Rot. Bonds1

About 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 75505949) has the molecular formula C13H11N3OS3 and a molecular weight of 321.45 g/mol. Its IUPAC name is 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID75505949
Molecular FormulaC13H11N3OS3
Molecular Weight321.45 g/mol
Exact Mass321.01
IUPAC Name5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1csc(-c2nc3sc4c(c3c(=O)[nH]2)CCSC4)n1
InChIInChI=1S/C13H11N3OS3/c1-6-4-19-13(14-6)10-15-11(17)9-7-2-3-18-5-8(7)20-12(9)16-10/h4H,2-3,5H2,1H3,(H,15,16,17)
InChIKeyPDEVEGZOSZEWCN-UHFFFAOYSA-N
XLogP3.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-propyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 47290220
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
2-(4-methyl-1,3-thiazol-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982286
5-thiophen-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 804280
N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide
CID 75413844
(7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7983427
5-methoxy-4-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 137429404
2-(6-oxo-1H-pyridazin-3-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830711
4-tert-butyl-5-iodo-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 137016841
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 5027363
2-(1-methyltriazol-4-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830731

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 75505949) is 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Cc1csc(-c2nc3sc4c(c3c(=O)[nH]2)CCSC4)n1.
What is the InChIKey of 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is PDEVEGZOSZEWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS3/c1-6-4-19-13(14-6)10-15-11(17)9-7-2-3-18-5-8(7)20-12(9)16-10/h4H,2-3,5H2,1H3,(H,15,16,17).
What are the key properties of 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 321.45 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,3-thiazol-2-yl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 75505949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).