dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate

C13H19NO4S — CID 103972762

IUPACdipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate
SMILESCC(C)OC(=O)C(Cc1nccs1)C(=O)OC(C)C
InChIInChI=1S/C13H19NO4S/c1-8(2)17-12(15)10(13(16)18-9(3)4)7-11-14-5-6-19-11/h5-6,8-10H,7H2,1-4H3
InChIKeyKRSYCTCADLLXKP-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.20
Rot. Bonds6

About dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate

dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate (PubChem CID 103972762) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate
PubChem CID103972762
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namedipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate
SMILESCC(C)OC(=O)C(Cc1nccs1)C(=O)OC(C)C
InChIInChI=1S/C13H19NO4S/c1-8(2)17-12(15)10(13(16)18-9(3)4)7-11-14-5-6-19-11/h5-6,8-10H,7H2,1-4H3
InChIKeyKRSYCTCADLLXKP-UHFFFAOYSA-N
XLogP2.20
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.20
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

methyl 2-(1,3-thiazol-2-ylmethyl)butanoate
CID 79823968
1-propan-2-yloxy-3-(1,3-thiazol-2-yl)propan-2-one
CID 105118060
1-(1,3-thiazol-2-yl)propane-2-thiol
CID 57089888
1-propan-2-ylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-ol
CID 79825227
2-[(2R)-2-methylbutyl]-1,3-thiazole;sulfur dioxide
CID 175140576
3-ethyl-1-(1,3-thiazol-2-yl)pentan-2-amine
CID 105015255
ethyl 2-(1,3-thiazol-2-yl)propanoate
CID 158867991
(2R)-2-methyl-3-(1,3-thiazol-2-yl)propane-1-thiol
CID 59948549
3-methoxy-1-(1,3-thiazol-2-yl)pentan-2-amine
CID 116715056
[3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]hydrazine
CID 105199664
1,3-thiazol-2-ylmethyl 2,2-dimethylpropanoate
CID 68640764
diethyl 2-(2-methylpropyl)-2-(1,3-thiazol-2-ylmethyl)propanedioate
CID 103972814

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate (CID 103972762) is dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate is CC(C)OC(=O)C(Cc1nccs1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate?
The InChIKey is KRSYCTCADLLXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-8(2)17-12(15)10(13(16)18-9(3)4)7-11-14-5-6-19-11/h5-6,8-10H,7H2,1-4H3.
What are the key properties of dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate?
dipropan-2-yl 2-(1,3-thiazol-2-ylmethyl)propanedioate has a molecular weight of 285.37 g/mol, XLogP of 2.20, 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-(1,3-thiazol-2-ylmethyl)propanedioate is sourced from PubChem (CID 103972762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).