2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

C18H11ClN2O2S2 — CID 124571908

IUPAC2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C18H11ClN2O2S2/c19-13-3-5-14(6-4-13)21-17(22)16(25-18(21)24)11-12-1-7-15(8-2-12)23-10-9-20/h1-8,11H,10H2/b16-11+
InChIKeyMMOGVEVKVXMTMS-LFIBNONCSA-N
MW386.89 g/mol
LogP4.65
Rot. Bonds4

About 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 124571908) has the molecular formula C18H11ClN2O2S2 and a molecular weight of 386.89 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID124571908
Molecular FormulaC18H11ClN2O2S2
Molecular Weight386.89 g/mol
Exact Mass386.00
IUPAC Name2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C18H11ClN2O2S2/c19-13-3-5-14(6-4-13)21-17(22)16(25-18(21)24)11-12-1-7-15(8-2-12)23-10-9-20/h1-8,11H,10H2/b16-11+
InChIKeyMMOGVEVKVXMTMS-LFIBNONCSA-N
XLogP4.65
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287503
(5Z)-3-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19176641
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136329
(5Z)-3-(4-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650530
(5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7015030
2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839146
5-[(4-bromophenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906432
(5E)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352409
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345277
5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4239558
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
2-[4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 126253751

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 124571908) is 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is MMOGVEVKVXMTMS-LFIBNONCSA-N. The full InChI is InChI=1S/C18H11ClN2O2S2/c19-13-3-5-14(6-4-13)21-17(22)16(25-18(21)24)11-12-1-7-15(8-2-12)23-10-9-20/h1-8,11H,10H2/b16-11+.
What are the key properties of 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 386.89 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 124571908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).