dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate

C14H21NO4S — CID 103972703

IUPACdipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate
SMILESCc1ncc(CC(C(=O)OC(C)C)C(=O)OC(C)C)s1
InChIInChI=1S/C14H21NO4S/c1-8(2)18-13(16)12(14(17)19-9(3)4)6-11-7-15-10(5)20-11/h7-9,12H,6H2,1-5H3
InChIKeyNSPLFIUBLJFRDM-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.51
Rot. Bonds6

About dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate

dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate (PubChem CID 103972703) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate
PubChem CID103972703
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namedipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate
SMILESCc1ncc(CC(C(=O)OC(C)C)C(=O)OC(C)C)s1
InChIInChI=1S/C14H21NO4S/c1-8(2)18-13(16)12(14(17)19-9(3)4)6-11-7-15-10(5)20-11/h7-9,12H,6H2,1-5H3
InChIKeyNSPLFIUBLJFRDM-UHFFFAOYSA-N
XLogP2.51
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamate
CID 116654769
(2S)-1-(2-methyl-1,3-thiazol-5-yl)propan-2-amine
CID 95426522
(2S)-2-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 15458720
(2R)-2-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 15458721
diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate
CID 54568864
3-methyl-4-(2-methyl-1,3-thiazol-5-yl)butan-2-amine
CID 82406413
dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate
CID 103972762
2-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,3-diol
CID 79449809
propan-2-yl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 60941068
3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]butan-1-ol
CID 66057736
methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 60941784
methyl (2R,3S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 99834931

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate (CID 103972703) is dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate is Cc1ncc(CC(C(=O)OC(C)C)C(=O)OC(C)C)s1.
What is the InChIKey of dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate?
The InChIKey is NSPLFIUBLJFRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-8(2)18-13(16)12(14(17)19-9(3)4)6-11-7-15-10(5)20-11/h7-9,12H,6H2,1-5H3.
What are the key properties of dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate?
dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate has a molecular weight of 299.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate is sourced from PubChem (CID 103972703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).