5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C18H21N3O3S2 — CID 10249900

IUPAC5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1nc(N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)sc1C
InChIInChI=1S/C18H21N3O3S2/c1-11-12(2)25-17(19-11)21(3)8-9-24-14-6-4-13(5-7-14)10-15-16(22)20-18(23)26-15/h4-7,15H,8-10H2,1-3H3,(H,20,22,23)
InChIKeyKEGZKIQBLMXPSE-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.17
Rot. Bonds7

About 5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10249900) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10249900
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1nc(N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)sc1C
InChIInChI=1S/C18H21N3O3S2/c1-11-12(2)25-17(19-11)21(3)8-9-24-14-6-4-13(5-7-14)10-15-16(22)20-18(23)26-15/h4-7,15H,8-10H2,1-3H3,(H,20,22,23)
InChIKeyKEGZKIQBLMXPSE-UHFFFAOYSA-N
XLogP3.17
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10249900) is 5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1nc(N(C)CCOc2ccc(CC3SC(=O)NC3=O)cc2)sc1C.
What is the InChIKey of 5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KEGZKIQBLMXPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-11-12(2)25-17(19-11)21(3)8-9-24-14-6-4-13(5-7-14)10-15-16(22)20-18(23)26-15/h4-7,15H,8-10H2,1-3H3,(H,20,22,23).
What are the key properties of 5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 391.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10249900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).