[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate

C18H14Cl2N2O5S2 — CID 2174580

IUPAC[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N2O5S2/c1-2-26-14-8-10(9-15-17(23)22-18(21)28-15)7-13(20)16(14)27-29(24,25)12-5-3-11(19)4-6-12/h3-9H,2H2,1H3,(H2,21,22,23)/b15-9-
InChIKeyUMPGCKMGYAGSLD-DHDCSXOGSA-N
MW473.36 g/mol
LogP4.09
Rot. Bonds6

About [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate

[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 2174580) has the molecular formula C18H14Cl2N2O5S2 and a molecular weight of 473.36 g/mol. Its IUPAC name is [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID2174580
Molecular FormulaC18H14Cl2N2O5S2
Molecular Weight473.36 g/mol
Exact Mass471.97
IUPAC Name[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N2O5S2/c1-2-26-14-8-10(9-15-17(23)22-18(21)28-15)7-13(20)16(14)27-29(24,25)12-5-3-11(19)4-6-12/h3-9H,2H2,1H3,(H2,21,22,23)/b15-9-
InChIKeyUMPGCKMGYAGSLD-DHDCSXOGSA-N
XLogP4.09
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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

(5Z)-2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 5350257
2-amino-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2895595
2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 4284194
(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 30851675
[3-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 2252971
[1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate
CID 2176764
(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 6057768
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-ethoxyphenyl] 4-chlorobenzoate
CID 1311319
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2885560
[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126091610
[2-chloro-4-[(E)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126087491
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate (CID 2174580) is [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is UMPGCKMGYAGSLD-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5S2/c1-2-26-14-8-10(9-15-17(23)22-18(21)28-15)7-13(20)16(14)27-29(24,25)12-5-3-11(19)4-6-12/h3-9H,2H2,1H3,(H2,21,22,23)/b15-9-.
What are the key properties of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 473.36 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2174580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).