[2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

C20H18ClNO5S3 — CID 2271274

IUPAC[2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCN1C(=O)/C(=C\c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)SC1=S
InChIInChI=1S/C20H18ClNO5S3/c1-4-22-19(23)17(29-20(22)28)11-13-9-15(21)18(16(10-13)26-3)27-30(24,25)14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3/b17-11+
InChIKeySCFZVUBIXUGBGH-GZTJUZNOSA-N
MW484.02 g/mol
LogP4.65
Rot. Bonds6

About [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

[2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 2271274) has the molecular formula C20H18ClNO5S3 and a molecular weight of 484.02 g/mol. Its IUPAC name is [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID2271274
Molecular FormulaC20H18ClNO5S3
Molecular Weight484.02 g/mol
Exact Mass483.00
IUPAC Name[2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCN1C(=O)/C(=C\c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)SC1=S
InChIInChI=1S/C20H18ClNO5S3/c1-4-22-19(23)17(29-20(22)28)11-13-9-15(21)18(16(10-13)26-3)27-30(24,25)14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3/b17-11+
InChIKeySCFZVUBIXUGBGH-GZTJUZNOSA-N
XLogP4.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(5Z)-5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126386035
5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3309417
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2209814
[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2298429
(5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126060483
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126058414
[2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
CID 2581789
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349514
(5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498445
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2271381
(5Z)-3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126012566
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124553476

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 2271274) is [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is CCN1C(=O)/C(=C\c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)SC1=S.
What is the InChIKey of [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is SCFZVUBIXUGBGH-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18ClNO5S3/c1-4-22-19(23)17(29-20(22)28)11-13-9-15(21)18(16(10-13)26-3)27-30(24,25)14-7-5-12(2)6-8-14/h5-11H,4H2,1-3H3/b17-11+.
What are the key properties of [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
[2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 484.02 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2271274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).