2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole

C20H13N7S2 — CID 660426

IUPAC2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1
InChIInChI=1S/C20H13N7S2/c1-2-6-13(7-3-1)27-18-14(10-22-27)19-24-17(25-26(19)12-21-18)11-28-20-23-15-8-4-5-9-16(15)29-20/h1-10,12H,11H2
InChIKeyHKEDVODTIQPIFI-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.37
Rot. Bonds4

About 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole

2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 660426) has the molecular formula C20H13N7S2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID660426
Molecular FormulaC20H13N7S2
Molecular Weight415.51 g/mol
Exact Mass415.07
IUPAC Name2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1
InChIInChI=1S/C20H13N7S2/c1-2-6-13(7-3-1)27-18-14(10-22-27)19-24-17(25-26(19)12-21-18)11-28-20-23-15-8-4-5-9-16(15)29-20/h1-10,12H,11H2
InChIKeyHKEDVODTIQPIFI-UHFFFAOYSA-N
XLogP4.37
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole (CID 660426) is 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole is c1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1.
What is the InChIKey of 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is HKEDVODTIQPIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N7S2/c1-2-6-13(7-3-1)27-18-14(10-22-27)19-24-17(25-26(19)12-21-18)11-28-20-23-15-8-4-5-9-16(15)29-20/h1-10,12H,11H2.
What are the key properties of 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 415.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 660426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).