(5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione

C18H16N2O2S — CID 20834546

IUPAC(5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1C(N)N1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C18H16N2O2S/c1-12-7-5-6-10-14(12)16(19)20-17(21)15(23-18(20)22)11-13-8-3-2-4-9-13/h2-11,16H,19H2,1H3/b15-11-
InChIKeyDQVODBPQKHTDBH-PTNGSMBKSA-N
MW324.41 g/mol
LogP3.69
Rot. Bonds3

About (5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione

(5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione (PubChem CID 20834546) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione
PubChem CID20834546
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1C(N)N1C(=O)S/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C18H16N2O2S/c1-12-7-5-6-10-14(12)16(19)20-17(21)15(23-18(20)22)11-13-8-3-2-4-9-13/h2-11,16H,19H2,1H3/b15-11-
InChIKeyDQVODBPQKHTDBH-PTNGSMBKSA-N
XLogP3.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-[amino-(2-methylphenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 20834492
5-benzylidene-3-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1206204
(5E)-5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6343966
(5E)-5-benzylidene-3-(1,3-dioxoisoindol-2-yl)-1,3-thiazolidine-2,4-dione
CID 26790172
(5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71697256
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
(5E)-3-(1-aminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90235883
4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825
methyl 2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3937394
3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1209892
(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 7326477
(2S)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 2384027

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione (CID 20834546) is (5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione is Cc1ccccc1C(N)N1C(=O)S/C(=C\c2ccccc2)C1=O.
What is the InChIKey of (5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione?
The InChIKey is DQVODBPQKHTDBH-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-7-5-6-10-14(12)16(19)20-17(21)15(23-18(20)22)11-13-8-3-2-4-9-13/h2-11,16H,19H2,1H3/b15-11-.
What are the key properties of (5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione?
(5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione has a molecular weight of 324.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[amino-(2-methylphenyl)methyl]-5-benzylidene-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 20834546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).