(3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one

C24H17ClO3S — CID 45028764

IUPAC(3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one
SMILESO=C(COc1cccc(/C=C2\CSc3ccccc3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClO3S/c25-19-10-8-17(9-11-19)22(26)14-28-20-5-3-4-16(13-20)12-18-15-29-23-7-2-1-6-21(23)24(18)27/h1-13H,14-15H2/b18-12+
InChIKeyXQKKOIYEUJBQEH-LDADJPATSA-N
MW420.92 g/mol
LogP5.97
Rot. Bonds5

About (3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one

(3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one (PubChem CID 45028764) has the molecular formula C24H17ClO3S and a molecular weight of 420.92 g/mol. Its IUPAC name is (3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one
PubChem CID45028764
Molecular FormulaC24H17ClO3S
Molecular Weight420.92 g/mol
Exact Mass420.06
IUPAC Name(3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one
SMILESO=C(COc1cccc(/C=C2\CSc3ccccc3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClO3S/c25-19-10-8-17(9-11-19)22(26)14-28-20-5-3-4-16(13-20)12-18-15-29-23-7-2-1-6-21(23)24(18)27/h1-13H,14-15H2/b18-12+
InChIKeyXQKKOIYEUJBQEH-LDADJPATSA-N
XLogP5.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one (CID 45028764) is (3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one is O=C(COc1cccc(/C=C2\CSc3ccccc3C2=O)c1)c1ccc(Cl)cc1.
What is the InChIKey of (3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one?
The InChIKey is XQKKOIYEUJBQEH-LDADJPATSA-N. The full InChI is InChI=1S/C24H17ClO3S/c25-19-10-8-17(9-11-19)22(26)14-28-20-5-3-4-16(13-20)12-18-15-29-23-7-2-1-6-21(23)24(18)27/h1-13H,14-15H2/b18-12+.
What are the key properties of (3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one?
(3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one has a molecular weight of 420.92 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one is sourced from PubChem (CID 45028764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).