2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C11H14ClNO4S — CID 69261694

IUPAC2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(Cc1nc(Cl)cs1)C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-11(2,3)17-10(16)6(9(14)15)4-8-13-7(12)5-18-8/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyLGWKIFLNBVLRCE-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.38
Rot. Bonds4

About 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 69261694) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID69261694
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(Cc1nc(Cl)cs1)C(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-11(2,3)17-10(16)6(9(14)15)4-8-13-7(12)5-18-8/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyLGWKIFLNBVLRCE-UHFFFAOYSA-N
XLogP2.38
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313817
(2S)-3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313815
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 19020701
1-(4-chloro-1,3-thiazol-2-yl)propan-2-one
CID 147334896
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202
tert-butyl N-[2-[(4-chloro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 114518206
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
CID 95476060

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 69261694) is 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(Cc1nc(Cl)cs1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is LGWKIFLNBVLRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-11(2,3)17-10(16)6(9(14)15)4-8-13-7(12)5-18-8/h5-6H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 291.76 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-thiazol-2-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 69261694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).