1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol

C26H21ClN6O2S — CID 162673685

IUPAC1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol
SMILESCOc1ccc(/N=N/c2sc(/N=N/c3c(O)n(Cc4ccccc4)c4ccc(Cl)cc34)nc2C)cc1
InChIInChI=1S/C26H21ClN6O2S/c1-16-24(31-29-19-9-11-20(35-2)12-10-19)36-26(28-16)32-30-23-21-14-18(27)8-13-22(21)33(25(23)34)15-17-6-4-3-5-7-17/h3-14,34H,15H2,1-2H3/b31-29+,32-30+
InChIKeyUSJBUDXOGMINSZ-JWTBXLROSA-N
MW517.01 g/mol
LogP8.65
Rot. Bonds7

About 1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol

1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol (PubChem CID 162673685) has the molecular formula C26H21ClN6O2S and a molecular weight of 517.01 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol
PubChem CID162673685
Molecular FormulaC26H21ClN6O2S
Molecular Weight517.01 g/mol
Exact Mass516.11
IUPAC Name1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol
SMILESCOc1ccc(/N=N/c2sc(/N=N/c3c(O)n(Cc4ccccc4)c4ccc(Cl)cc34)nc2C)cc1
InChIInChI=1S/C26H21ClN6O2S/c1-16-24(31-29-19-9-11-20(35-2)12-10-19)36-26(28-16)32-30-23-21-14-18(27)8-13-22(21)33(25(23)34)15-17-6-4-3-5-7-17/h3-14,34H,15H2,1-2H3/b31-29+,32-30+
InChIKeyUSJBUDXOGMINSZ-JWTBXLROSA-N
XLogP8.65
TPSA96.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol?
The IUPAC name of 1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol (CID 162673685) is 1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol.
What is the SMILES notation for 1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol?
The canonical SMILES for 1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol is COc1ccc(/N=N/c2sc(/N=N/c3c(O)n(Cc4ccccc4)c4ccc(Cl)cc34)nc2C)cc1.
What is the InChIKey of 1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol?
The InChIKey is USJBUDXOGMINSZ-JWTBXLROSA-N. The full InChI is InChI=1S/C26H21ClN6O2S/c1-16-24(31-29-19-9-11-20(35-2)12-10-19)36-26(28-16)32-30-23-21-14-18(27)8-13-22(21)33(25(23)34)15-17-6-4-3-5-7-17/h3-14,34H,15H2,1-2H3/b31-29+,32-30+.
What are the key properties of 1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol?
1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol has a molecular weight of 517.01 g/mol, XLogP of 8.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-[[5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-yl]diazenyl]indol-2-ol is sourced from PubChem (CID 162673685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).