[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

C17H14N2O4S2 — CID 2885442

IUPAC[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2C=C2SC(N)=NC2=O)cc1
InChIInChI=1S/C17H14N2O4S2/c1-11-6-8-13(9-7-11)25(21,22)23-14-5-3-2-4-12(14)10-15-16(20)19-17(18)24-15/h2-10H,1H3,(H2,18,19,20)
InChIKeyOYKXXMIIXSEYJP-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.69
Rot. Bonds4

About [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 2885442) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID2885442
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2C=C2SC(N)=NC2=O)cc1
InChIInChI=1S/C17H14N2O4S2/c1-11-6-8-13(9-7-11)25(21,22)23-14-5-3-2-4-12(14)10-15-16(20)19-17(18)24-15/h2-10H,1H3,(H2,18,19,20)
InChIKeyOYKXXMIIXSEYJP-UHFFFAOYSA-N
XLogP2.69
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
CID 3626858
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
2-amino-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895390
(5Z)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277546
(5E)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277545
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2885560
[1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate
CID 2176764
(5Z)-2-amino-5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278188
(5Z)-2-amino-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277693
2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895685
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
[2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3969878

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 2885442) is [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2C=C2SC(N)=NC2=O)cc1.
What is the InChIKey of [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OYKXXMIIXSEYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c1-11-6-8-13(9-7-11)25(21,22)23-14-5-3-2-4-12(14)10-15-16(20)19-17(18)24-15/h2-10H,1H3,(H2,18,19,20).
What are the key properties of [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 374.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2885442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).