2-[[10-(4-chlorophenyl)-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

C20H12ClN7S2 — CID 23605297

IUPAC2-[[10-(4-chlorophenyl)-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
SMILESClc1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1
InChIInChI=1S/C20H12ClN7S2/c21-12-5-7-13(8-6-12)28-18-14(9-23-28)19-25-17(26-27(19)11-22-18)10-29-20-24-15-3-1-2-4-16(15)30-20/h1-9,11H,10H2
InChIKeyNORMSPPXCIQEMK-UHFFFAOYSA-N
MW449.95 g/mol
LogP5.02
Rot. Bonds4

About 2-[[10-(4-chlorophenyl)-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-(4-chlorophenyl)-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 23605297) has the molecular formula C20H12ClN7S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is 2-[[10-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CID23605297
Molecular FormulaC20H12ClN7S2
Molecular Weight449.95 g/mol
Exact Mass449.03
IUPAC Name2-[[10-(4-chlorophenyl)-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
SMILESClc1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1
InChIInChI=1S/C20H12ClN7S2/c21-12-5-7-13(8-6-12)28-18-14(9-23-28)19-25-17(26-27(19)11-22-18)10-29-20-24-15-3-1-2-4-16(15)30-20/h1-9,11H,10H2
InChIKeyNORMSPPXCIQEMK-UHFFFAOYSA-N
XLogP5.02
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.95
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[10-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 23605297) is 2-[[10-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 Clc1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1.
What is the InChIKey of 2-[[10-(4-chlorophenyl)-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 NORMSPPXCIQEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN7S2/c21-12-5-7-13(8-6-12)28-18-14(9-23-28)19-25-17(26-27(19)11-22-18)10-29-20-24-15-3-1-2-4-16(15)30-20/h1-9,11H,10H2.
What are the key properties of 2-[[10-(4-chlorophenyl)-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-(4-chlorophenyl)-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 449.95 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(4-chlorophenyl)-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 23605297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).