5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C19H15N5OS2 — CID 11516735

IUPAC5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1cc(N(C)C)c2c(n1)sc1c(=O)n(-c3ccc4ncsc4c3)cnc12
InChIInChI=1S/C19H15N5OS2/c1-10-6-13(23(2)3)15-16-17(27-18(15)22-10)19(25)24(8-20-16)11-4-5-12-14(7-11)26-9-21-12/h4-9H,1-3H3
InChIKeyXMUWGMNAHQKZPR-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.98
Rot. Bonds2

About 5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 11516735) has the molecular formula C19H15N5OS2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[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-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID11516735
Molecular FormulaC19H15N5OS2
Molecular Weight393.50 g/mol
Exact Mass393.07
IUPAC Name5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1cc(N(C)C)c2c(n1)sc1c(=O)n(-c3ccc4ncsc4c3)cnc12
InChIInChI=1S/C19H15N5OS2/c1-10-6-13(23(2)3)15-16-17(27-18(15)22-10)19(25)24(8-20-16)11-4-5-12-14(7-11)26-9-21-12/h4-9H,1-3H3
InChIKeyXMUWGMNAHQKZPR-UHFFFAOYSA-N
XLogP3.98
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

13-(dimethylamino)-5-(3-ethynyl-4-methylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 89048578
13-amino-5-(4-chlorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886138
12-bromo-5-(3-bromo-4-hydroxyphenyl)-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 70331363
13-(dimethylamino)-5-[3-(1-nitrosoethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 91364602
4-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(3,4-dimethylphenyl)benzamide
CID 46362674
13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160532
ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate
CID 58677914
5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 159657149
5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 12543303
5-(2-chloroethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 15135816
CID 162063394
CID 162063394
5-[(2-fluorophenyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 40683073

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[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-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 11516735) is 5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[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-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[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-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is Cc1cc(N(C)C)c2c(n1)sc1c(=O)n(-c3ccc4ncsc4c3)cnc12.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is XMUWGMNAHQKZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS2/c1-10-6-13(23(2)3)15-16-17(27-18(15)22-10)19(25)24(8-20-16)11-4-5-12-14(7-11)26-9-21-12/h4-9H,1-3H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 393.50 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-13-(dimethylamino)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 11516735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).