(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

C19H16ClNO2S2 — CID 2191535

IUPAC(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)S1
InChIInChI=1S/C19H16ClNO2S2/c1-2-24-19-21-16(18(22)25-19)11-13-7-4-6-10-17(13)23-12-14-8-3-5-9-15(14)20/h3-11H,2,12H2,1H3/b16-11+
InChIKeyXKDZMJNTGLWFCV-LFIBNONCSA-N
MW389.93 g/mol
LogP5.64
Rot. Bonds5

About (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 2191535) has the molecular formula C19H16ClNO2S2 and a molecular weight of 389.93 g/mol. Its IUPAC name is (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID2191535
Molecular FormulaC19H16ClNO2S2
Molecular Weight389.93 g/mol
Exact Mass389.03
IUPAC Name(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)S1
InChIInChI=1S/C19H16ClNO2S2/c1-2-24-19-21-16(18(22)25-19)11-13-7-4-6-10-17(13)23-12-14-8-3-5-9-15(14)20/h3-11H,2,12H2,1H3/b16-11+
InChIKeyXKDZMJNTGLWFCV-LFIBNONCSA-N
XLogP5.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3098301
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836896
2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 693298
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 46499891
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1271395
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514511
(4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one
CID 97033709
(4Z)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one
CID 56692759
(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230720
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18839679
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 4753497

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (CID 2191535) is (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is CCSC1=N/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)S1.
What is the InChIKey of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is XKDZMJNTGLWFCV-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16ClNO2S2/c1-2-24-19-21-16(18(22)25-19)11-13-7-4-6-10-17(13)23-12-14-8-3-5-9-15(14)20/h3-11H,2,12H2,1H3/b16-11+.
What are the key properties of (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 389.93 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2191535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).