[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium

C16H13N2O3S2+ — CID 58107824

IUPAC[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium
SMILESCc1ccc(-c2ccc(C=C3SC(=O)NC3=O)s2)cc1[N+](C)=O
InChIInChI=1S/C16H12N2O3S2/c1-9-3-4-10(7-12(9)18(2)21)13-6-5-11(22-13)8-14-15(19)17-16(20)23-14/h3-8H,1-2H3/p+1
InChIKeyYKENYFURXRFGNI-UHFFFAOYSA-O
MW345.43 g/mol
LogP4.09
Rot. Bonds3

About [5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium

[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium (PubChem CID 58107824) has the molecular formula C16H13N2O3S2+ and a molecular weight of 345.43 g/mol. Its IUPAC name is [5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium
PubChem CID58107824
Molecular FormulaC16H13N2O3S2+
Molecular Weight345.43 g/mol
Exact Mass345.04
IUPAC Name[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium
SMILESCc1ccc(-c2ccc(C=C3SC(=O)NC3=O)s2)cc1[N+](C)=O
InChIInChI=1S/C16H12N2O3S2/c1-9-3-4-10(7-12(9)18(2)21)13-6-5-11(22-13)8-14-15(19)17-16(20)23-14/h3-8H,1-2H3/p+1
InChIKeyYKENYFURXRFGNI-UHFFFAOYSA-O
XLogP4.09
TPSA66.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-hydroxy-methylazanium
CID 142877896
2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid
CID 173049515
(5Z)-5-[[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154615033
5-[[5-(3,5-difluoro-2-hydroxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75023402
(5Z)-5-[(4-hydroxy-2,6-dimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 57456999
methyl 5-[5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]-2-methylbenzoate
CID 58587045
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
2-(3,4-dimethylphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486677
(5E)-2-sulfanylidene-5-[(5-thiophen-2-ylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 45052909
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 25067903
5-[[4-(4-ethylphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 141228477
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium?
The IUPAC name of [5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium (CID 58107824) is [5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium.
What is the SMILES notation for [5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium?
The canonical SMILES for [5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium is Cc1ccc(-c2ccc(C=C3SC(=O)NC3=O)s2)cc1[N+](C)=O.
What is the InChIKey of [5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium?
The InChIKey is YKENYFURXRFGNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12N2O3S2/c1-9-3-4-10(7-12(9)18(2)21)13-6-5-11(22-13)8-14-15(19)17-16(20)23-14/h3-8H,1-2H3/p+1.
What are the key properties of [5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium?
[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium has a molecular weight of 345.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium is sourced from PubChem (CID 58107824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).