3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C26H17N5O3S — CID 4737790

IUPAC3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(SCn2nnc3ccccc3c2=O)n1
InChIInChI=1S/C26H17N5O3S/c32-24-19-11-5-6-12-21(19)28-29-31(24)16-35-26-27-22(15-30(26)18-9-2-1-3-10-18)20-14-17-8-4-7-13-23(17)34-25(20)33/h1-15H,16H2
InChIKeyOOYXYYWMVRLLCF-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.50
Rot. Bonds5

About 3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 4737790) has the molecular formula C26H17N5O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID4737790
Molecular FormulaC26H17N5O3S
Molecular Weight479.52 g/mol
Exact Mass479.11
IUPAC Name3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(SCn2nnc3ccccc3c2=O)n1
InChIInChI=1S/C26H17N5O3S/c32-24-19-11-5-6-12-21(19)28-29-31(24)16-35-26-27-22(15-30(26)18-9-2-1-3-10-18)20-14-17-8-4-7-13-23(17)34-25(20)33/h1-15H,16H2
InChIKeyOOYXYYWMVRLLCF-UHFFFAOYSA-N
XLogP4.50
TPSA95.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one
CID 23793675
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CID 23912393
3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 3964516
3-(1-benzyltriazol-4-yl)chromen-2-one
CID 71541027
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 7149505
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2546526
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2613181
3-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2115046
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 31649172
3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5035185

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 4737790) is 3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1oc2ccccc2cc1-c1cn(-c2ccccc2)c(SCn2nnc3ccccc3c2=O)n1.
What is the InChIKey of 3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is OOYXYYWMVRLLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O3S/c32-24-19-11-5-6-12-21(19)28-29-31(24)16-35-26-27-22(15-30(26)18-9-2-1-3-10-18)20-14-17-8-4-7-13-23(17)34-25(20)33/h1-15H,16H2.
What are the key properties of 3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 479.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4737790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).