[4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate

C20H17IN2O6S2 — CID 98236197

IUPAC[4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H17IN2O6S2/c1-11-4-6-14(7-5-11)31(26,27)29-18-15(21)8-13(9-16(18)28-3)10-17-19(25)23-20(30-17)22-12(2)24/h4-10H,1-3H3,(H,22,23,24,25)/b17-10-
InChIKeyQWSRYZQHIQAKSY-YVLHZVERSA-N
MW572.40 g/mol
LogP3.48
Rot. Bonds5

About [4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 98236197) has the molecular formula C20H17IN2O6S2 and a molecular weight of 572.40 g/mol. Its IUPAC name is [4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID98236197
Molecular FormulaC20H17IN2O6S2
Molecular Weight572.40 g/mol
Exact Mass571.96
IUPAC Name[4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H17IN2O6S2/c1-11-4-6-14(7-5-11)31(26,27)29-18-15(21)8-13(9-16(18)28-3)10-17-19(25)23-20(30-17)22-12(2)24/h4-10H,1-3H3,(H,22,23,24,25)/b17-10-
InChIKeyQWSRYZQHIQAKSY-YVLHZVERSA-N
XLogP3.48
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.40
LogP ≤ 53.48
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': 'iodine', '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

N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126031375
N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032322
[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-bromophenyl] 4-chlorobenzenesulfonate
CID 126088118
[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126091610
[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126085491
N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6380740
[4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 6151672
N-[5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 3424747
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2255687
N-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126033569

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 98236197) is [4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is QWSRYZQHIQAKSY-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17IN2O6S2/c1-11-4-6-14(7-5-11)31(26,27)29-18-15(21)8-13(9-16(18)28-3)10-17-19(25)23-20(30-17)22-12(2)24/h4-10H,1-3H3,(H,22,23,24,25)/b17-10-.
What are the key properties of [4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 572.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 98236197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).