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

C31H21ClN2O4S — CID 139228773

IUPAC3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one
SMILESCOc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3ccc4ccccc4c3oc2=O)cc1
InChIInChI=1S/C31H21ClN2O4S/c1-37-24-14-12-23(13-15-24)34-17-27(20-8-10-22(32)11-9-20)33-31(34)39-18-28(35)26-16-21-7-6-19-4-2-3-5-25(19)29(21)38-30(26)36/h2-17H,18H2,1H3
InChIKeyVMMHBMXTYLQDOA-UHFFFAOYSA-N
MW553.04 g/mol
LogP7.44
Rot. Bonds7

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

3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one (PubChem CID 139228773) has the molecular formula C31H21ClN2O4S and a molecular weight of 553.04 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one
PubChem CID139228773
Molecular FormulaC31H21ClN2O4S
Molecular Weight553.04 g/mol
Exact Mass552.09
IUPAC Name3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one
SMILESCOc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3ccc4ccccc4c3oc2=O)cc1
InChIInChI=1S/C31H21ClN2O4S/c1-37-24-14-12-23(13-15-24)34-17-27(20-8-10-22(32)11-9-20)33-31(34)39-18-28(35)26-16-21-7-6-19-4-2-3-5-25(19)29(21)38-30(26)36/h2-17H,18H2,1H3
InChIKeyVMMHBMXTYLQDOA-UHFFFAOYSA-N
XLogP7.44
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.04
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one?
The IUPAC name of 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one (CID 139228773) is 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one.
What is the SMILES notation for 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one?
The canonical SMILES for 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one is COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3ccc4ccccc4c3oc2=O)cc1.
What is the InChIKey of 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one?
The InChIKey is VMMHBMXTYLQDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O4S/c1-37-24-14-12-23(13-15-24)34-17-27(20-8-10-22(32)11-9-20)33-31(34)39-18-28(35)26-16-21-7-6-19-4-2-3-5-25(19)29(21)38-30(26)36/h2-17H,18H2,1H3.
What are the key properties of 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one?
3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one has a molecular weight of 553.04 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one is sourced from PubChem (CID 139228773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).