2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole

C27H23N3OS — CID 71719818

IUPAC2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole
SMILESCOc1ccc(C2C3CCc4ccccc4C3=NN2c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C27H23N3OS/c1-31-21-14-11-20(12-15-21)26-23-16-13-18-7-5-6-10-22(18)25(23)29-30(26)27-28-24(17-32-27)19-8-3-2-4-9-19/h2-12,14-15,17,23,26H,13,16H2,1H3
InChIKeyXEQYFXLFTUREFS-UHFFFAOYSA-N
MW437.57 g/mol
LogP6.35
Rot. Bonds4

About 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole

2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole (PubChem CID 71719818) has the molecular formula C27H23N3OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole
PubChem CID71719818
Molecular FormulaC27H23N3OS
Molecular Weight437.57 g/mol
Exact Mass437.16
IUPAC Name2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole
SMILESCOc1ccc(C2C3CCc4ccccc4C3=NN2c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C27H23N3OS/c1-31-21-14-11-20(12-15-21)26-23-16-13-18-7-5-6-10-22(18)25(23)29-30(26)27-28-24(17-32-27)19-8-3-2-4-9-19/h2-12,14-15,17,23,26H,13,16H2,1H3
InChIKeyXEQYFXLFTUREFS-UHFFFAOYSA-N
XLogP6.35
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole with MolForge

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Related Compounds

2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole
CID 139229418
2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline
CID 155522999
1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
CID 3565096
2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
CID 15317882
2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole
CID 3611813
(E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid
CID 5472424
(3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol
CID 92525389
4-(4-methoxyphenyl)-2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 35413044
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 1477904
(3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 7195334
(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 6925640
1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole (CID 71719818) is 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole is COc1ccc(C2C3CCc4ccccc4C3=NN2c2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole?
The InChIKey is XEQYFXLFTUREFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3OS/c1-31-21-14-11-20(12-15-21)26-23-16-13-18-7-5-6-10-22(18)25(23)29-30(26)27-28-24(17-32-27)19-8-3-2-4-9-19/h2-12,14-15,17,23,26H,13,16H2,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole?
2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole has a molecular weight of 437.57 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 71719818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).