4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione

C21H9Cl2NO3S — CID 168735835

IUPAC4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C21H9Cl2NO3S/c22-12-6-7-13(23)18-17(12)19(25)11(20(18)26)8-16-24-21-14(27-16)9-15(28-21)10-4-2-1-3-5-10/h1-9H
InChIKeyHAKIMXZOOSIKAA-UHFFFAOYSA-N
MW426.28 g/mol
LogP6.33
Rot. Bonds2

About 4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione

4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione (PubChem CID 168735835) has the molecular formula C21H9Cl2NO3S and a molecular weight of 426.28 g/mol. Its IUPAC name is 4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
PubChem CID168735835
Molecular FormulaC21H9Cl2NO3S
Molecular Weight426.28 g/mol
Exact Mass424.97
IUPAC Name4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C21H9Cl2NO3S/c22-12-6-7-13(23)18-17(12)19(25)11(20(18)26)8-16-24-21-14(27-16)9-15(28-21)10-4-2-1-3-5-10/h1-9H
InChIKeyHAKIMXZOOSIKAA-UHFFFAOYSA-N
XLogP6.33
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.28
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
The IUPAC name of 4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione (CID 168735835) is 4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2nc3sc(-c4ccccc4)cc3o2)C(=O)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
The InChIKey is HAKIMXZOOSIKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9Cl2NO3S/c22-12-6-7-13(23)18-17(12)19(25)11(20(18)26)8-16-24-21-14(27-16)9-15(28-21)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione?
4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione has a molecular weight of 426.28 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-2-[(5-phenylthieno[2,3-d][1,3]oxazol-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 168735835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).