(5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13ClFNO2S2 — CID 2272155

IUPAC(5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)SC1=S
InChIInChI=1S/C18H13ClFNO2S2/c1-21-17(22)16(25-18(21)24)9-12-8-13(19)4-7-15(12)23-10-11-2-5-14(20)6-3-11/h2-9H,10H2,1H3/b16-9+
InChIKeyDXKDAFSBCLZXNO-CXUHLZMHSA-N
MW393.89 g/mol
LogP4.89
Rot. Bonds4

About (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2272155) has the molecular formula C18H13ClFNO2S2 and a molecular weight of 393.89 g/mol. Its IUPAC name is (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2272155
Molecular FormulaC18H13ClFNO2S2
Molecular Weight393.89 g/mol
Exact Mass393.01
IUPAC Name(5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)SC1=S
InChIInChI=1S/C18H13ClFNO2S2/c1-21-17(22)16(25-18(21)24)9-12-8-13(19)4-7-15(12)23-10-11-2-5-14(20)6-3-11/h2-9H,10H2,1H3/b16-9+
InChIKeyDXKDAFSBCLZXNO-CXUHLZMHSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294146
5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891004
2-[4-chloro-2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 10497582
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773835
(5Z)-5-[[5-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331882
(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719618
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870986
(5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230664
(5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126173577
(5E)-5-[[2-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873405
(5Z)-5-[[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278446
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126213608

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2272155) is (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)SC1=S.
What is the InChIKey of (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DXKDAFSBCLZXNO-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H13ClFNO2S2/c1-21-17(22)16(25-18(21)24)9-12-8-13(19)4-7-15(12)23-10-11-2-5-14(20)6-3-11/h2-9H,10H2,1H3/b16-9+.
What are the key properties of (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 393.89 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2272155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).