5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one

C26H17N5O3S — CID 139033865

IUPAC5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)c(=O)c1/N=N/c1ccccc1
InChIInChI=1S/C26H17N5O3S/c1-15-23(29-28-17-8-3-2-4-9-17)24(32)31(30-15)26-27-21(14-35-26)20-13-19-18-10-6-5-7-16(18)11-12-22(19)34-25(20)33/h2-14,30H,1H3/b29-28+
InChIKeyAYFDHCDHLHANRV-ZQHSETAFSA-N
MW479.52 g/mol
LogP6.27
Rot. Bonds4

About 5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one

5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one (PubChem CID 139033865) has the molecular formula C26H17N5O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one
PubChem CID139033865
Molecular FormulaC26H17N5O3S
Molecular Weight479.52 g/mol
Exact Mass479.11
IUPAC Name5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)c(=O)c1/N=N/c1ccccc1
InChIInChI=1S/C26H17N5O3S/c1-15-23(29-28-17-8-3-2-4-9-17)24(32)31(30-15)26-27-21(14-35-26)20-13-19-18-10-6-5-7-16(18)11-12-22(19)34-25(20)33/h2-14,30H,1H3/b29-28+
InChIKeyAYFDHCDHLHANRV-ZQHSETAFSA-N
XLogP6.27
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one (CID 139033865) is 5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)c(=O)c1/N=N/c1ccccc1.
What is the InChIKey of 5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one?
The InChIKey is AYFDHCDHLHANRV-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H17N5O3S/c1-15-23(29-28-17-8-3-2-4-9-17)24(32)31(30-15)26-27-21(14-35-26)20-13-19-18-10-6-5-7-16(18)11-12-22(19)34-25(20)33/h2-14,30H,1H3/b29-28+.
What are the key properties of 5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one?
5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one has a molecular weight of 479.52 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4-phenyldiazenyl-1H-pyrazol-3-one is sourced from PubChem (CID 139033865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).