2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole

C22H20N6OS — CID 10341856

IUPAC2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole
SMILESCOc1ccc(/C=C/C2=NN(c3ccccc3)C3(CN=NN3c3nccs3)C2)cc1
InChIInChI=1S/C22H20N6OS/c1-29-20-11-8-17(9-12-20)7-10-18-15-22(27(25-18)19-5-3-2-4-6-19)16-24-26-28(22)21-23-13-14-30-21/h2-14H,15-16H2,1H3/b10-7+
InChIKeyOOQOJCDBAYBEIT-JXMROGBWSA-N
MW416.51 g/mol
LogP5.01
Rot. Bonds5

About 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole

2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole (PubChem CID 10341856) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole
PubChem CID10341856
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole
SMILESCOc1ccc(/C=C/C2=NN(c3ccccc3)C3(CN=NN3c3nccs3)C2)cc1
InChIInChI=1S/C22H20N6OS/c1-29-20-11-8-17(9-12-20)7-10-18-15-22(27(25-18)19-5-3-2-4-6-19)16-24-26-28(22)21-23-13-14-30-21/h2-14H,15-16H2,1H3/b10-7+
InChIKeyOOQOJCDBAYBEIT-JXMROGBWSA-N
XLogP5.01
TPSA65.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole?
The IUPAC name of 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole (CID 10341856) is 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole is COc1ccc(/C=C/C2=NN(c3ccccc3)C3(CN=NN3c3nccs3)C2)cc1.
What is the InChIKey of 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole?
The InChIKey is OOQOJCDBAYBEIT-JXMROGBWSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-29-20-11-8-17(9-12-20)7-10-18-15-22(27(25-18)19-5-3-2-4-6-19)16-24-26-28(22)21-23-13-14-30-21/h2-14H,15-16H2,1H3/b10-7+.
What are the key properties of 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole?
2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole has a molecular weight of 416.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1,2,3,6,7-pentazaspiro[4.4]nona-2,7-dien-1-yl]-1,3-thiazole is sourced from PubChem (CID 10341856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).