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

C18H15N3O5S2 — CID 171128966

IUPAC[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
SMILES[H]/N=C1/NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)S1
InChIInChI=1S/C18H15N3O5S2/c1-11(22)20-13-4-8-15(9-5-13)28(24,25)26-14-6-2-12(3-7-14)10-16-17(23)21-18(19)27-16/h2-10H,1H3,(H,20,22)(H2,19,21,23)
InChIKeySDKCVLKTRLFWIV-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.55
Rot. Bonds5

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

[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 171128966) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID171128966
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
SMILES[H]/N=C1/NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)S1
InChIInChI=1S/C18H15N3O5S2/c1-11(22)20-13-4-8-15(9-5-13)28(24,25)26-14-6-2-12(3-7-14)10-16-17(23)21-18(19)27-16/h2-10H,1H3,(H,20,22)(H2,19,21,23)
InChIKeySDKCVLKTRLFWIV-UHFFFAOYSA-N
XLogP2.55
TPSA125.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[2-chloro-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 154778516
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
CID 171127983
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171128771
[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 154792528
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 137244728
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
CID 171129862
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
N-(4-hydroxyphenyl)-2-[4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 138388018
[2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
CID 2928269
N-[4-[(E)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 136857974
2-imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171129571

Frequently Asked Questions

What is the IUPAC name of [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate (CID 171128966) is [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate is [H]/N=C1/NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)S1.
What is the InChIKey of [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is SDKCVLKTRLFWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-11(22)20-13-4-8-15(9-5-13)28(24,25)26-14-6-2-12(3-7-14)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 [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
[4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 417.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 171128966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).