(Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine

C24H18ClN7OS — CID 41010201

IUPAC(Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine
SMILESCc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12
InChIInChI=1S/C24H18ClN7OS/c1-14-15(2)32(24-28-18-5-3-4-6-19(18)34-24)22-21(14)23-29-20(30-31(23)13-26-22)12-33-27-11-16-7-9-17(25)10-8-16/h3-11,13H,12H2,1-2H3/b27-11-
InChIKeyWKAHHMUEQJLOLF-BCHBDCPOSA-N
MW487.98 g/mol
LogP5.50
Rot. Bonds5

About (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine

(Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine (PubChem CID 41010201) has the molecular formula C24H18ClN7OS and a molecular weight of 487.98 g/mol. Its IUPAC name is (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine
PubChem CID41010201
Molecular FormulaC24H18ClN7OS
Molecular Weight487.98 g/mol
Exact Mass487.10
IUPAC Name(Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine
SMILESCc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12
InChIInChI=1S/C24H18ClN7OS/c1-14-15(2)32(24-28-18-5-3-4-6-19(18)34-24)22-21(14)23-29-20(30-31(23)13-26-22)12-33-27-11-16-7-9-17(25)10-8-16/h3-11,13H,12H2,1-2H3/b27-11-
InChIKeyWKAHHMUEQJLOLF-BCHBDCPOSA-N
XLogP5.50
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine?
The IUPAC name of (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine (CID 41010201) is (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine.
What is the SMILES notation for (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine?
The canonical SMILES for (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine is Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12.
What is the InChIKey of (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine?
The InChIKey is WKAHHMUEQJLOLF-BCHBDCPOSA-N. The full InChI is InChI=1S/C24H18ClN7OS/c1-14-15(2)32(24-28-18-5-3-4-6-19(18)34-24)22-21(14)23-29-20(30-31(23)13-26-22)12-33-27-11-16-7-9-17(25)10-8-16/h3-11,13H,12H2,1-2H3/b27-11-.
What are the key properties of (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine?
(Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine has a molecular weight of 487.98 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine is sourced from PubChem (CID 41010201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).