5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one

C12H10N2O3S — CID 2860280

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc3c(c2)OCO3)C(=O)N1C
InChIInChI=1S/C12H10N2O3S/c1-14-11(15)10(18-12(14)13)5-7-2-3-8-9(4-7)17-6-16-8/h2-5,13H,6H2,1H3/b10-5?,13-12-
InChIKeyIZCAHAQWLWVOMW-XHKSIKHOSA-N
MW262.29 g/mol
LogP1.90
Rot. Bonds1

About 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 2860280) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
PubChem CID2860280
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc3c(c2)OCO3)C(=O)N1C
InChIInChI=1S/C12H10N2O3S/c1-14-11(15)10(18-12(14)13)5-7-2-3-8-9(4-7)17-6-16-8/h2-5,13H,6H2,1H3/b10-5?,13-12-
InChIKeyIZCAHAQWLWVOMW-XHKSIKHOSA-N
XLogP1.90
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2255092
3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 3319343
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-bromo-3-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 126019830
methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 21208601
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one
CID 162938933
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one
CID 6300693
2-imino-3-methyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 1359950
4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27432989

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one (CID 2860280) is 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2ccc3c(c2)OCO3)C(=O)N1C.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is IZCAHAQWLWVOMW-XHKSIKHOSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-14-11(15)10(18-12(14)13)5-7-2-3-8-9(4-7)17-6-16-8/h2-5,13H,6H2,1H3/b10-5?,13-12-.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 262.29 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2860280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).