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

C18H15N3O5S2 — CID 3626858

IUPAC[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C=C2SC(N)=NC2=O)cc1
InChIInChI=1S/C18H15N3O5S2/c1-11(22)20-13-6-8-14(9-7-13)28(24,25)26-15-5-3-2-4-12(15)10-16-17(23)21-18(19)27-16/h2-10H,1H3,(H,20,22)(H2,19,21,23)
InChIKeyLRINQEZVLJAJKR-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.34
Rot. Bonds5

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

[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 3626858) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID3626858
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C=C2SC(N)=NC2=O)cc1
InChIInChI=1S/C18H15N3O5S2/c1-11(22)20-13-6-8-14(9-7-13)28(24,25)26-15-5-3-2-4-12(15)10-16-17(23)21-18(19)27-16/h2-10H,1H3,(H,20,22)(H2,19,21,23)
InChIKeyLRINQEZVLJAJKR-UHFFFAOYSA-N
XLogP2.34
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2885442
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
N-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1227524
[2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
CID 2928269
[1-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]naphthalen-2-yl] 4-chlorobenzenesulfonate
CID 2176764
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
(5Z)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277546
(5Z)-2-amino-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277693
(5E)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277545
[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate
CID 3289899
2-amino-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895390
2-amino-5-[[2-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895479

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate (CID 3626858) is [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(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-acetamidobenzenesulfonate?
The InChIKey is LRINQEZVLJAJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-11(22)20-13-6-8-14(9-7-13)28(24,25)26-15-5-3-2-4-12(15)10-16-17(23)21-18(19)27-16/h2-10H,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of [2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 417.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-acetamidobenzenesulfonate is sourced from PubChem (CID 3626858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).