diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate

C17H19NO4S2 — CID 134066790

IUPACdiethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
SMILESCCOC(=O)C(Sc1nc(-c2ccc(C)cc2)cs1)C(=O)OCC
InChIInChI=1S/C17H19NO4S2/c1-4-21-15(19)14(16(20)22-5-2)24-17-18-13(10-23-17)12-8-6-11(3)7-9-12/h6-10,14H,4-5H2,1-3H3
InChIKeyRBWXKPUCMXTNJM-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.71
Rot. Bonds7

About diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate

diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate (PubChem CID 134066790) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
PubChem CID134066790
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Namediethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
SMILESCCOC(=O)C(Sc1nc(-c2ccc(C)cc2)cs1)C(=O)OCC
InChIInChI=1S/C17H19NO4S2/c1-4-21-15(19)14(16(20)22-5-2)24-17-18-13(10-23-17)12-8-6-11(3)7-9-12/h6-10,14H,4-5H2,1-3H3
InChIKeyRBWXKPUCMXTNJM-UHFFFAOYSA-N
XLogP3.71
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate?
The IUPAC name of diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate (CID 134066790) is diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate is CCOC(=O)C(Sc1nc(-c2ccc(C)cc2)cs1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate?
The InChIKey is RBWXKPUCMXTNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-4-21-15(19)14(16(20)22-5-2)24-17-18-13(10-23-17)12-8-6-11(3)7-9-12/h6-10,14H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate?
diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate has a molecular weight of 365.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate is sourced from PubChem (CID 134066790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).