(3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one

C24H16Cl2O3S — CID 45028843

IUPAC(3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one
SMILESO=C(COc1cccc(/C=C2\CSc3ccc(Cl)cc3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2O3S/c25-18-6-4-16(5-7-18)22(27)13-29-20-3-1-2-15(11-20)10-17-14-30-23-9-8-19(26)12-21(23)24(17)28/h1-12H,13-14H2/b17-10+
InChIKeySUZWDLZOBXAFAO-LICLKQGHSA-N
MW455.36 g/mol
LogP6.63
Rot. Bonds5

About (3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one

(3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one (PubChem CID 45028843) has the molecular formula C24H16Cl2O3S and a molecular weight of 455.36 g/mol. Its IUPAC name is (3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one
PubChem CID45028843
Molecular FormulaC24H16Cl2O3S
Molecular Weight455.36 g/mol
Exact Mass454.02
IUPAC Name(3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one
SMILESO=C(COc1cccc(/C=C2\CSc3ccc(Cl)cc3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2O3S/c25-18-6-4-16(5-7-18)22(27)13-29-20-3-1-2-15(11-20)10-17-14-30-23-9-8-19(26)12-21(23)24(17)28/h1-12H,13-14H2/b17-10+
InChIKeySUZWDLZOBXAFAO-LICLKQGHSA-N
XLogP6.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 56.63
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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Related Compounds

(3Z)-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one
CID 45028764
(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one
CID 18269848
(3Z)-6-chloro-3-[(3-hydroxyphenyl)methylidene]thiochromen-4-one
CID 18125452
1-(4-chlorophenyl)-2-(3-methoxyphenoxy)ethanone
CID 43412672
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 1471533
1-(4-chlorophenyl)-2-(3-propan-2-ylphenoxy)ethanone
CID 43412075
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 4861173
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126359942
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126279144
1-(4-chlorophenyl)-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 43411846
3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde
CID 60624316
2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one (CID 45028843) is (3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one is O=C(COc1cccc(/C=C2\CSc3ccc(Cl)cc3C2=O)c1)c1ccc(Cl)cc1.
What is the InChIKey of (3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one?
The InChIKey is SUZWDLZOBXAFAO-LICLKQGHSA-N. The full InChI is InChI=1S/C24H16Cl2O3S/c25-18-6-4-16(5-7-18)22(27)13-29-20-3-1-2-15(11-20)10-17-14-30-23-9-8-19(26)12-21(23)24(17)28/h1-12H,13-14H2/b17-10+.
What are the key properties of (3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one?
(3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one has a molecular weight of 455.36 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one is sourced from PubChem (CID 45028843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).