2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one

C30H18ClN3O5S — CID 139228770

IUPAC2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
SMILESO=C(CSc1nc(-c2ccc([N+](=O)[O-])cc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C30H18ClN3O5S/c31-20-8-12-21(13-9-20)33-16-26(19-5-10-22(11-6-19)34(37)38)32-30(33)40-17-27(35)25-15-24-23-4-2-1-3-18(23)7-14-28(24)39-29(25)36/h1-16H,17H2
InChIKeyLMMSXYISLGLUAL-UHFFFAOYSA-N
MW568.01 g/mol
LogP7.34
Rot. Bonds7

About 2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one

2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one (PubChem CID 139228770) has the molecular formula C30H18ClN3O5S and a molecular weight of 568.01 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
PubChem CID139228770
Molecular FormulaC30H18ClN3O5S
Molecular Weight568.01 g/mol
Exact Mass567.07
IUPAC Name2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
SMILESO=C(CSc1nc(-c2ccc([N+](=O)[O-])cc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C30H18ClN3O5S/c31-20-8-12-21(13-9-20)33-16-26(19-5-10-22(11-6-19)34(37)38)32-30(33)40-17-27(35)25-15-24-23-4-2-1-3-18(23)7-14-28(24)39-29(25)36/h1-16H,17H2
InChIKeyLMMSXYISLGLUAL-UHFFFAOYSA-N
XLogP7.34
TPSA108.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.01
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one (CID 139228770) is 2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one is O=C(CSc1nc(-c2ccc([N+](=O)[O-])cc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The InChIKey is LMMSXYISLGLUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClN3O5S/c31-20-8-12-21(13-9-20)33-16-26(19-5-10-22(11-6-19)34(37)38)32-30(33)40-17-27(35)25-15-24-23-4-2-1-3-18(23)7-14-28(24)39-29(25)36/h1-16H,17H2.
What are the key properties of 2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one has a molecular weight of 568.01 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one is sourced from PubChem (CID 139228770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).