ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate

C11H14ClNO3S — CID 135600388

IUPACethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate
SMILESCCOC(=O)/C(=C(/O)C(C)Cl)c1nc(C)cs1
InChIInChI=1S/C11H14ClNO3S/c1-4-16-11(15)8(9(14)7(3)12)10-13-6(2)5-17-10/h5,7,14H,4H2,1-3H3/b9-8+
InChIKeyZLIUAHMLCOHCFJ-CMDGGOBGSA-N
MW275.76 g/mol
LogP2.91
Rot. Bonds4

About ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate

ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate (PubChem CID 135600388) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate
PubChem CID135600388
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Nameethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate
SMILESCCOC(=O)/C(=C(/O)C(C)Cl)c1nc(C)cs1
InChIInChI=1S/C11H14ClNO3S/c1-4-16-11(15)8(9(14)7(3)12)10-13-6(2)5-17-10/h5,7,14H,4H2,1-3H3/b9-8+
InChIKeyZLIUAHMLCOHCFJ-CMDGGOBGSA-N
XLogP2.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate
CID 136875074
1-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 20560347
2-chloro-4-methyl-1,3-thiazole;ethyl acetate
CID 66850728
diethyl 2-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]propanedioate
CID 46398262
(Z)-2-ethyl-3-(4-methyl-1,3-thiazol-2-yl)but-2-enoic acid
CID 165441170
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-2-(propan-2-ylamino)acetate
CID 104770610
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318
2-bromo-1-(4-methyl-1,3-thiazol-2-yl)ethanone;hydrobromide
CID 23003355
2-bromo-1-(4-methyl-1,3-thiazol-2-yl)ethanone;hydrochloride
CID 121225631
4-methyl-N-propyl-1,3-thiazole-2-carboxamide
CID 110696075
ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate
CID 8024886
3-amino-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)hexan-2-one
CID 116552853

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate?
The IUPAC name of ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate (CID 135600388) is ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate.
What is the SMILES notation for ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate?
The canonical SMILES for ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate is CCOC(=O)/C(=C(/O)C(C)Cl)c1nc(C)cs1.
What is the InChIKey of ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate?
The InChIKey is ZLIUAHMLCOHCFJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-4-16-11(15)8(9(14)7(3)12)10-13-6(2)5-17-10/h5,7,14H,4H2,1-3H3/b9-8+.
What are the key properties of ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate?
ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate has a molecular weight of 275.76 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-chloro-3-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pent-2-enoate is sourced from PubChem (CID 135600388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).