[2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate

C19H16ClN3O6S2 — CID 154778516

IUPAC[2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(NC(C)=O)cc3)c(OC)c2)S1
InChIInChI=1S/C19H16ClN3O6S2/c1-10(24)22-12-3-5-13(6-4-12)31(26,27)29-17-14(20)7-11(8-15(17)28-2)9-16-18(25)23-19(21)30-16/h3-9H,1-2H3,(H,22,24)(H2,21,23,25)/b16-9-
InChIKeyIFALCFCWWUKOKK-SXGWCWSVSA-N
MW481.94 g/mol
LogP3.21
Rot. Bonds6

About [2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate

[2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate (PubChem CID 154778516) has the molecular formula C19H16ClN3O6S2 and a molecular weight of 481.94 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate
PubChem CID154778516
Molecular FormulaC19H16ClN3O6S2
Molecular Weight481.94 g/mol
Exact Mass481.02
IUPAC Name[2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(NC(C)=O)cc3)c(OC)c2)S1
InChIInChI=1S/C19H16ClN3O6S2/c1-10(24)22-12-3-5-13(6-4-12)31(26,27)29-17-14(20)7-11(8-15(17)28-2)9-16-18(25)23-19(21)30-16/h3-9H,1-2H3,(H,22,24)(H2,21,23,25)/b16-9-
InChIKeyIFALCFCWWUKOKK-SXGWCWSVSA-N
XLogP3.21
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
CID 171128966
[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 154792528
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777238
(5E)-2-imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 138376602
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171128771
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 140632499
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128118
(5Z)-2-imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777687
5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128456
[2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
CID 2928269
5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128911
[2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 135708592

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate (CID 154778516) is [2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate is [H]/N=C1\NC(=O)/C(=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(NC(C)=O)cc3)c(OC)c2)S1.
What is the InChIKey of [2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate?
The InChIKey is IFALCFCWWUKOKK-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H16ClN3O6S2/c1-10(24)22-12-3-5-13(6-4-12)31(26,27)29-17-14(20)7-11(8-15(17)28-2)9-16-18(25)23-19(21)30-16/h3-9H,1-2H3,(H,22,24)(H2,21,23,25)/b16-9-.
What are the key properties of [2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate?
[2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate has a molecular weight of 481.94 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 154778516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).