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

C22H17N7O2S — CID 23605310

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole
SMILESCOc1ccc(Cc2nc3c4cnn(-c5nc6ccccc6s5)c4ncn3n2)cc1OC
InChIInChI=1S/C22H17N7O2S/c1-30-16-8-7-13(9-17(16)31-2)10-19-26-21-14-11-24-29(20(14)23-12-28(21)27-19)22-25-15-5-3-4-6-18(15)32-22/h3-9,11-12H,10H2,1-2H3
InChIKeySYZXLVXWVLLWMN-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.68
Rot. Bonds5

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

2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole (PubChem CID 23605310) has the molecular formula C22H17N7O2S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole
PubChem CID23605310
Molecular FormulaC22H17N7O2S
Molecular Weight443.49 g/mol
Exact Mass443.12
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole
SMILESCOc1ccc(Cc2nc3c4cnn(-c5nc6ccccc6s5)c4ncn3n2)cc1OC
InChIInChI=1S/C22H17N7O2S/c1-30-16-8-7-13(9-17(16)31-2)10-19-26-21-14-11-24-29(20(14)23-12-28(21)27-19)22-25-15-5-3-4-6-18(15)32-22/h3-9,11-12H,10H2,1-2H3
InChIKeySYZXLVXWVLLWMN-UHFFFAOYSA-N
XLogP3.68
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole (CID 23605310) is 2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole is COc1ccc(Cc2nc3c4cnn(-c5nc6ccccc6s5)c4ncn3n2)cc1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole?
The InChIKey is SYZXLVXWVLLWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2S/c1-30-16-8-7-13(9-17(16)31-2)10-19-26-21-14-11-24-29(20(14)23-12-28(21)27-19)22-25-15-5-3-4-6-18(15)32-22/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole?
2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole has a molecular weight of 443.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1,3-benzothiazole is sourced from PubChem (CID 23605310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).