1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one

C25H20N2O2S — CID 7250834

IUPAC1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
SMILESCc1[nH]c(SCc2cc(=O)oc3ccc4ccccc4c23)nc1Cc1ccccc1
InChIInChI=1S/C25H20N2O2S/c1-16-21(13-17-7-3-2-4-8-17)27-25(26-16)30-15-19-14-23(28)29-22-12-11-18-9-5-6-10-20(18)24(19)22/h2-12,14H,13,15H2,1H3,(H,26,27)
InChIKeyRSMCRDGECAMOQN-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.86
Rot. Bonds5

About 1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one

1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 7250834) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID7250834
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC Name1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
SMILESCc1[nH]c(SCc2cc(=O)oc3ccc4ccccc4c23)nc1Cc1ccccc1
InChIInChI=1S/C25H20N2O2S/c1-16-21(13-17-7-3-2-4-8-17)27-25(26-16)30-15-19-14-23(28)29-22-12-11-18-9-5-6-10-20(18)24(19)22/h2-12,14H,13,15H2,1H3,(H,26,27)
InChIKeyRSMCRDGECAMOQN-UHFFFAOYSA-N
XLogP5.86
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one (CID 7250834) is 1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one is Cc1[nH]c(SCc2cc(=O)oc3ccc4ccccc4c23)nc1Cc1ccccc1.
What is the InChIKey of 1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is RSMCRDGECAMOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S/c1-16-21(13-17-7-3-2-4-8-17)27-25(26-16)30-15-19-14-23(28)29-22-12-11-18-9-5-6-10-20(18)24(19)22/h2-12,14H,13,15H2,1H3,(H,26,27).
What are the key properties of 1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one?
1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 412.51 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 7250834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).