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

C16H17N5O3S — CID 177378077

IUPAC(5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccccc1-n1cc(CN2C(=O)S/C(=C\N(C)C)C2=O)nn1
InChIInChI=1S/C16H17N5O3S/c1-19(2)10-14-15(22)20(16(23)25-14)8-11-9-21(18-17-11)12-6-4-5-7-13(12)24-3/h4-7,9-10H,8H2,1-3H3/b14-10-
InChIKeyIAUDGPCBMLNWMW-UVTDQMKNSA-N
MW359.41 g/mol
LogP1.87
Rot. Bonds5

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

(5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 177378077) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is (5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID177378077
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name(5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccccc1-n1cc(CN2C(=O)S/C(=C\N(C)C)C2=O)nn1
InChIInChI=1S/C16H17N5O3S/c1-19(2)10-14-15(22)20(16(23)25-14)8-11-9-21(18-17-11)12-6-4-5-7-13(12)24-3/h4-7,9-10H,8H2,1-3H3/b14-10-
InChIKeyIAUDGPCBMLNWMW-UVTDQMKNSA-N
XLogP1.87
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 177378077) is (5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccccc1-n1cc(CN2C(=O)S/C(=C\N(C)C)C2=O)nn1.
What is the InChIKey of (5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IAUDGPCBMLNWMW-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-19(2)10-14-15(22)20(16(23)25-14)8-11-9-21(18-17-11)12-6-4-5-7-13(12)24-3/h4-7,9-10H,8H2,1-3H3/b14-10-.
What are the key properties of (5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 359.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(dimethylaminomethylidene)-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177378077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).