[(7E)-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 6082869

IUPAC[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2scnc2C)C3c2ccc(OC)cc2)cc1
InChIInChI=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+
InChIKeyHGLNKNXKPDBIBR-HMMYKYKNSA-N
MW473.60 g/mol
LogP5.91
Rot. Bonds5

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

[(7E)-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 6082869) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is [(7E)-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[(7E)-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 CID6082869
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2scnc2C)C3c2ccc(OC)cc2)cc1
InChIInChI=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+
InChIKeyHGLNKNXKPDBIBR-HMMYKYKNSA-N
XLogP5.91
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(7E)-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 [(7E)-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 6082869) is [(7E)-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 [(7E)-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 [(7E)-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\CCCC3C2=NN(C(=O)c2scnc2C)C3c2ccc(OC)cc2)cc1.
What is the InChIKey of [(7E)-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-HMMYKYKNSA-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+.
What are the key properties of [(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[(7E)-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 [(7E)-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 6082869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).