(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C14H13Cl2NO2S2 — CID 126044274

IUPAC(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=S
InChIInChI=1S/C14H13Cl2NO2S2/c1-7(2)6-17-13(19)11(21-14(17)20)5-8-3-9(15)12(18)10(16)4-8/h3-5,7,18H,6H2,1-2H3/b11-5-
InChIKeyNYGYMTMSUBMUOJ-WZUFQYTHSA-N
MW362.30 g/mol
LogP4.56
Rot. Bonds3

About (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126044274) has the molecular formula C14H13Cl2NO2S2 and a molecular weight of 362.30 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126044274
Molecular FormulaC14H13Cl2NO2S2
Molecular Weight362.30 g/mol
Exact Mass360.98
IUPAC Name(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=S
InChIInChI=1S/C14H13Cl2NO2S2/c1-7(2)6-17-13(19)11(21-14(17)20)5-8-3-9(15)12(18)10(16)4-8/h3-5,7,18H,6H2,1-2H3/b11-5-
InChIKeyNYGYMTMSUBMUOJ-WZUFQYTHSA-N
XLogP4.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
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

(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2181127
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
(5Z)-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126038096
(5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126054158
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126038833
2-[(5Z)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 121351360
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349514
carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 158566439
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345591
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281310
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891724
5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71833667

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126044274) is (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=S.
What is the InChIKey of (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NYGYMTMSUBMUOJ-WZUFQYTHSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S2/c1-7(2)6-17-13(19)11(21-14(17)20)5-8-3-9(15)12(18)10(16)4-8/h3-5,7,18H,6H2,1-2H3/b11-5-.
What are the key properties of (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 362.30 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126044274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).