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

C26H16ClN3O5S — CID 139228761

IUPAC3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nc(-c2ccc([N+](=O)[O-])cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H16ClN3O5S/c27-18-7-11-19(12-8-18)29-14-22(16-5-9-20(10-6-16)30(33)34)28-26(29)36-15-23(31)21-13-17-3-1-2-4-24(17)35-25(21)32/h1-14H,15H2
InChIKeyDWBLQIYYTZUCHS-UHFFFAOYSA-N
MW517.95 g/mol
LogP6.18
Rot. Bonds7

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

3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (PubChem CID 139228761) has the molecular formula C26H16ClN3O5S and a molecular weight of 517.95 g/mol. Its IUPAC name is 3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
PubChem CID139228761
Molecular FormulaC26H16ClN3O5S
Molecular Weight517.95 g/mol
Exact Mass517.05
IUPAC Name3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nc(-c2ccc([N+](=O)[O-])cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H16ClN3O5S/c27-18-7-11-19(12-8-18)29-14-22(16-5-9-20(10-6-16)30(33)34)28-26(29)36-15-23(31)21-13-17-3-1-2-4-24(17)35-25(21)32/h1-14H,15H2
InChIKeyDWBLQIYYTZUCHS-UHFFFAOYSA-N
XLogP6.18
TPSA108.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 56.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The IUPAC name of 3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (CID 139228761) is 3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is O=C(CSc1nc(-c2ccc([N+](=O)[O-])cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The InChIKey is DWBLQIYYTZUCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClN3O5S/c27-18-7-11-19(12-8-18)29-14-22(16-5-9-20(10-6-16)30(33)34)28-26(29)36-15-23(31)21-13-17-3-1-2-4-24(17)35-25(21)32/h1-14H,15H2.
What are the key properties of 3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one has a molecular weight of 517.95 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-chlorophenyl)-4-(4-nitrophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 139228761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).