2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid

C14H14ClNO4S — CID 67836915

IUPAC2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
SMILESCOC=CC(=O)O.Clc1nc(COc2ccccc2)cs1
InChIInChI=1S/C10H8ClNOS.C4H6O3/c11-10-12-8(7-14-10)6-13-9-4-2-1-3-5-9;1-7-3-2-4(5)6/h1-5,7H,6H2;2-3H,1H3,(H,5,6)
InChIKeyGLVAOBXUOKWYTA-UHFFFAOYSA-N
MW327.79 g/mol
LogP3.61
Rot. Bonds5

About 2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid

2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid (PubChem CID 67836915) has the molecular formula C14H14ClNO4S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
PubChem CID67836915
Molecular FormulaC14H14ClNO4S
Molecular Weight327.79 g/mol
Exact Mass327.03
IUPAC Name2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
SMILESCOC=CC(=O)O.Clc1nc(COc2ccccc2)cs1
InChIInChI=1S/C10H8ClNOS.C4H6O3/c11-10-12-8(7-14-10)6-13-9-4-2-1-3-5-9;1-7-3-2-4(5)6/h1-5,7H,6H2;2-3H,1H3,(H,5,6)
InChIKeyGLVAOBXUOKWYTA-UHFFFAOYSA-N
XLogP3.61
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
CID 67836718
3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole
CID 67836859
N-methyl-4-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methoxy]benzamide
CID 51124164
2-chloro-4-[(2-fluorophenoxy)methyl]-1,3-thiazole
CID 130552659
2-methyl-N-[[4-(phenoxymethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62454477
N-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9043200
methyl 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 51173434
2-(1-methylpyrazol-4-yl)-4-(phenoxymethyl)-1,3-thiazole
CID 47287665
2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid
CID 54242494
5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
CID 141025732
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid (CID 67836915) is 2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid is COC=CC(=O)O.Clc1nc(COc2ccccc2)cs1.
What is the InChIKey of 2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid?
The InChIKey is GLVAOBXUOKWYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNOS.C4H6O3/c11-10-12-8(7-14-10)6-13-9-4-2-1-3-5-9;1-7-3-2-4(5)6/h1-5,7H,6H2;2-3H,1H3,(H,5,6).
What are the key properties of 2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid?
2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid has a molecular weight of 327.79 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67836915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).