[2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate

C19H16ClNO5S3 — CID 2581789

IUPAC[2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
SMILESCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc(Cl)c1OS(C)(=O)=O
InChIInChI=1S/C19H16ClNO5S3/c1-11-5-4-6-13(7-11)21-18(22)16(28-19(21)27)10-12-8-14(20)17(15(9-12)25-2)26-29(3,23)24/h4-10H,1-3H3/b16-10-
InChIKeyIUXKOZFEBFXQPM-YBEGLDIGSA-N
MW469.99 g/mol
LogP4.40
Rot. Bonds5

About [2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate

[2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate (PubChem CID 2581789) has the molecular formula C19H16ClNO5S3 and a molecular weight of 469.99 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
PubChem CID2581789
Molecular FormulaC19H16ClNO5S3
Molecular Weight469.99 g/mol
Exact Mass468.99
IUPAC Name[2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
SMILESCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc(Cl)c1OS(C)(=O)=O
InChIInChI=1S/C19H16ClNO5S3/c1-11-5-4-6-13(7-11)21-18(22)16(28-19(21)27)10-12-8-14(20)17(15(9-12)25-2)26-29(3,23)24/h4-10H,1-3H3/b16-10-
InChIKeyIUXKOZFEBFXQPM-YBEGLDIGSA-N
XLogP4.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.40
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'}

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Related Compounds

[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 2287795
[3-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
CID 2298358
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126335538
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2287924
[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)-3-(3-methylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18836772
(5Z)-3-(4-bromophenyl)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355448
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332491
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 50871576
(5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357851
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57339763
(5E)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46666261

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate (CID 2581789) is [2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate is COc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc(Cl)c1OS(C)(=O)=O.
What is the InChIKey of [2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate?
The InChIKey is IUXKOZFEBFXQPM-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16ClNO5S3/c1-11-5-4-6-13(7-11)21-18(22)16(28-19(21)27)10-12-8-14(20)17(15(9-12)25-2)26-29(3,23)24/h4-10H,1-3H3/b16-10-.
What are the key properties of [2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate?
[2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate has a molecular weight of 469.99 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 2581789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).