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

C19H14N6OS2 — CID 54582944

IUPAC5-(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
SMILESC=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12
InChIInChI=1S/C19H14N6OS2/c1-10(2)6-20-17-14-15-16(28-18(14)22-7-21-17)19(26)25(8-23-15)11-3-4-12-13(5-11)27-9-24-12/h3-5,7-9H,1,6H2,2H3,(H,20,21,22)
InChIKeyYQOGQABYYVWKJN-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.99
Rot. Bonds4

About 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

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 (PubChem CID 54582944) has the molecular formula C19H14N6OS2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID54582944
Molecular FormulaC19H14N6OS2
Molecular Weight406.50 g/mol
Exact Mass406.07
IUPAC Name5-(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
SMILESC=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12
InChIInChI=1S/C19H14N6OS2/c1-10(2)6-20-17-14-15-16(28-18(14)22-7-21-17)19(26)25(8-23-15)11-3-4-12-13(5-11)27-9-24-12/h3-5,7-9H,1,6H2,2H3,(H,20,21,22)
InChIKeyYQOGQABYYVWKJN-UHFFFAOYSA-N
XLogP3.99
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12.
What is the InChIKey of 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?
The InChIKey is YQOGQABYYVWKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6OS2/c1-10(2)6-20-17-14-15-16(28-18(14)22-7-21-17)19(26)25(8-23-15)11-3-4-12-13(5-11)27-9-24-12/h3-5,7-9H,1,6H2,2H3,(H,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 406.50 g/mol, XLogP of 3.99, 4 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-(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 is sourced from PubChem (CID 54582944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).