[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C27H27N3O3S — CID 93009123

About [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 93009123) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
• PubChem CID: 93009123
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
• SMILES: COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2scnc2C)[C@H]3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H27N3O3S/c1-17-26(34-16-28-17)27(31)30-25(19-9-13-22(33-3)14-10-19)23-6-4-5-20(24(23)29-30)15-18-7-11-21(32-2)12-8-18/h7-16,23,25H,4-6H2,1-3H3/b20-15-/t23-,25+/m1/s1
• InChIKey: HGLNKNXKPDBIBR-IIZKOBDISA-N
• XLogP: 5.91
• TPSA: 64.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?

The IUPAC name of [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 93009123) is [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

What is the SMILES notation for [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?

The canonical SMILES for [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2scnc2C)[C@H]3c2ccc(OC)cc2)cc1.

What is the InChIKey of [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?

The InChIKey is HGLNKNXKPDBIBR-IIZKOBDISA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-17-26(34-16-28-17)27(31)30-25(19-9-13-22(33-3)14-10-19)23-6-4-5-20(24(23)29-30)15-18-7-11-21(32-2)12-8-18/h7-16,23,25H,4-6H2,1-3H3/b20-15-/t23-,25+/m1/s1.

What are the key properties of [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?

[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 473.60 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 93009123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).