(5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione

C15H14ClN5O2S — CID 177378072

IUPAC(5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione
SMILESCN(C)/C=C1\SC(=O)N(Cc2cn(-c3ccccc3Cl)nn2)C1=O
InChIInChI=1S/C15H14ClN5O2S/c1-19(2)9-13-14(22)20(15(23)24-13)7-10-8-21(18-17-10)12-6-4-3-5-11(12)16/h3-6,8-9H,7H2,1-2H3/b13-9-
InChIKeyZCTRARRWEYMXQX-LCYFTJDESA-N
MW363.83 g/mol
LogP2.52
Rot. Bonds4

About (5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione

(5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 177378072) has the molecular formula C15H14ClN5O2S and a molecular weight of 363.83 g/mol. Its IUPAC name is (5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID177378072
Molecular FormulaC15H14ClN5O2S
Molecular Weight363.83 g/mol
Exact Mass363.06
IUPAC Name(5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione
SMILESCN(C)/C=C1\SC(=O)N(Cc2cn(-c3ccccc3Cl)nn2)C1=O
InChIInChI=1S/C15H14ClN5O2S/c1-19(2)9-13-14(22)20(15(23)24-13)7-10-8-21(18-17-10)12-6-4-3-5-11(12)16/h3-6,8-9H,7H2,1-2H3/b13-9-
InChIKeyZCTRARRWEYMXQX-LCYFTJDESA-N
XLogP2.52
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione (CID 177378072) is (5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione is CN(C)/C=C1\SC(=O)N(Cc2cn(-c3ccccc3Cl)nn2)C1=O.
What is the InChIKey of (5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is ZCTRARRWEYMXQX-LCYFTJDESA-N. The full InChI is InChI=1S/C15H14ClN5O2S/c1-19(2)9-13-14(22)20(15(23)24-13)7-10-8-21(18-17-10)12-6-4-3-5-11(12)16/h3-6,8-9H,7H2,1-2H3/b13-9-.
What are the key properties of (5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione?
(5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 363.83 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[[1-(2-chlorophenyl)triazol-4-yl]methyl]-5-(dimethylaminomethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177378072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).