5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H10N6OS2 — CID 54582946

IUPAC5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC#CCNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12
InChIInChI=1S/C18H10N6OS2/c1-2-5-19-16-13-14-15(27-17(13)21-7-20-16)18(25)24(8-22-14)10-3-4-11-12(6-10)26-9-23-11/h1,3-4,6-9H,5H2,(H,19,20,21)
InChIKeyGOBYERFJMNPSFY-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.05
Rot. Bonds3

About 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 54582946) has the molecular formula C18H10N6OS2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54582946
Molecular FormulaC18H10N6OS2
Molecular Weight390.45 g/mol
Exact Mass390.04
IUPAC Name5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC#CCNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12
InChIInChI=1S/C18H10N6OS2/c1-2-5-19-16-13-14-15(27-17(13)21-7-20-16)18(25)24(8-22-14)10-3-4-11-12(6-10)26-9-23-11/h1,3-4,6-9H,5H2,(H,19,20,21)
InChIKeyGOBYERFJMNPSFY-UHFFFAOYSA-N
XLogP3.05
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

N-[2-(butyrylamino)-1,3-benzothiazol-6-yl]nicotinamide
CID 1258198
5-(1-Benzothiophen-5-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54579959
13-(2-Methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54580945
9-(2-Methyl-allylamino)-3-p-tolyl-3H-thieno[2,3-d:4,5-d'']dipyrimidin-4-one
CID 54582002
9-(2-Methyl-allylamino)-3-phenyl-3H-thieno[2,3-d:4,5-d'']dipyrimidin-4-one
CID 54582003
9-Prop-2-ynylamino-3-p-tolyl-3H-thieno[2,3-d:4,5-d'']dipyrimidin-4-one
CID 54582004
5-(4-Fluorophenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582943
5-(1,3-Benzothiazol-6-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582944
5-(4-Fluorophenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582945
5-(1-Benzothiophen-5-yl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54584890
5-(4-Chlorophenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54584891
5-(1,3-Benzothiazol-5-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54584892

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54582946) is 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C#CCNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is GOBYERFJMNPSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N6OS2/c1-2-5-19-16-13-14-15(27-17(13)21-7-20-16)18(25)24(8-22-14)10-3-4-11-12(6-10)26-9-23-11/h1,3-4,6-9H,5H2,(H,19,20,21).
What are the key properties of 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 390.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 54582946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).