methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate

C22H16N4O4S2 — CID 5172041

IUPACmethyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N=Nc2nc(C(=O)OC)c(-c3ccccc3)s2)sc1-c1ccccc1
InChIInChI=1S/C22H16N4O4S2/c1-29-19(27)15-17(13-9-5-3-6-10-13)31-21(23-15)25-26-22-24-16(20(28)30-2)18(32-22)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyBWLHEMPQXCPXGZ-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.92
Rot. Bonds6

About methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate

methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 5172041) has the molecular formula C22H16N4O4S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID5172041
Molecular FormulaC22H16N4O4S2
Molecular Weight464.53 g/mol
Exact Mass464.06
IUPAC Namemethyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N=Nc2nc(C(=O)OC)c(-c3ccccc3)s2)sc1-c1ccccc1
InChIInChI=1S/C22H16N4O4S2/c1-29-19(27)15-17(13-9-5-3-6-10-13)31-21(23-15)25-26-22-24-16(20(28)30-2)18(32-22)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyBWLHEMPQXCPXGZ-UHFFFAOYSA-N
XLogP5.92
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate (CID 5172041) is methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N=Nc2nc(C(=O)OC)c(-c3ccccc3)s2)sc1-c1ccccc1.
What is the InChIKey of methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is BWLHEMPQXCPXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S2/c1-29-19(27)15-17(13-9-5-3-6-10-13)31-21(23-15)25-26-22-24-16(20(28)30-2)18(32-22)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate?
methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxycarbonyl-5-phenyl-1,3-thiazol-2-yl)diazenyl]-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5172041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).