[2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate

C19H17Cl2N3O4S2 — CID 137231591

IUPAC[2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCC[C@@H]1SC(=NN=Cc2ccccc2OS(=O)(=O)c2ccc(Cl)c(Cl)c2)NC1=O
InChIInChI=1S/C19H17Cl2N3O4S2/c1-2-5-17-18(25)23-19(29-17)24-22-11-12-6-3-4-7-16(12)28-30(26,27)13-8-9-14(20)15(21)10-13/h3-4,6-11,17H,2,5H2,1H3,(H,23,24,25)/t17-/m0/s1
InChIKeyYLJWQLIHRXFTBY-KRWDZBQOSA-N
MW486.40 g/mol
LogP4.48
Rot. Bonds7

About [2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate

[2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 137231591) has the molecular formula C19H17Cl2N3O4S2 and a molecular weight of 486.40 g/mol. Its IUPAC name is [2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
PubChem CID137231591
Molecular FormulaC19H17Cl2N3O4S2
Molecular Weight486.40 g/mol
Exact Mass485.00
IUPAC Name[2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
SMILESCCC[C@@H]1SC(=NN=Cc2ccccc2OS(=O)(=O)c2ccc(Cl)c(Cl)c2)NC1=O
InChIInChI=1S/C19H17Cl2N3O4S2/c1-2-5-17-18(25)23-19(29-17)24-22-11-12-6-3-4-7-16(12)28-30(26,27)13-8-9-14(20)15(21)10-13/h3-4,6-11,17H,2,5H2,1H3,(H,23,24,25)/t17-/m0/s1
InChIKeyYLJWQLIHRXFTBY-KRWDZBQOSA-N
XLogP4.48
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(Z)-[(E)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135851770
[2-[[(4-oxo-5-propyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135514937
[2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
CID 171977250
[2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate
CID 135521917
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135794707
[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate
CID 135576490
[3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135893361
[2-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate
CID 135625976
[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate
CID 135576488
(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135711984
(2E,5S)-5-[(2,5-dichlorophenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135852036
(2E,5S)-2-[(Z)-anthracen-9-ylmethylidenehydrazinylidene]-5-propyl-1,3-thiazolidin-4-one
CID 135852394

Frequently Asked Questions

What is the IUPAC name of [2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate (CID 137231591) is [2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate is CCC[C@@H]1SC(=NN=Cc2ccccc2OS(=O)(=O)c2ccc(Cl)c(Cl)c2)NC1=O.
What is the InChIKey of [2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is YLJWQLIHRXFTBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4S2/c1-2-5-17-18(25)23-19(29-17)24-22-11-12-6-3-4-7-16(12)28-30(26,27)13-8-9-14(20)15(21)10-13/h3-4,6-11,17H,2,5H2,1H3,(H,23,24,25)/t17-/m0/s1.
What are the key properties of [2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate?
[2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 486.40 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 137231591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).