2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid

C13H10ClNO4S — CID 67907067

IUPAC2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid
SMILESO=C(O)C(=CO)c1sc(Cl)nc1COc1ccccc1
InChIInChI=1S/C13H10ClNO4S/c14-13-15-10(7-19-8-4-2-1-3-5-8)11(20-13)9(6-16)12(17)18/h1-6,16H,7H2,(H,17,18)
InChIKeyUMYPWOPQQJMUGG-UHFFFAOYSA-N
MW311.75 g/mol
LogP3.36
Rot. Bonds5

About 2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid

2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid (PubChem CID 67907067) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid
PubChem CID67907067
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid
SMILESO=C(O)C(=CO)c1sc(Cl)nc1COc1ccccc1
InChIInChI=1S/C13H10ClNO4S/c14-13-15-10(7-19-8-4-2-1-3-5-8)11(20-13)9(6-16)12(17)18/h1-6,16H,7H2,(H,17,18)
InChIKeyUMYPWOPQQJMUGG-UHFFFAOYSA-N
XLogP3.36
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid?
The IUPAC name of 2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid (CID 67907067) is 2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid?
The canonical SMILES for 2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid is O=C(O)C(=CO)c1sc(Cl)nc1COc1ccccc1.
What is the InChIKey of 2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid?
The InChIKey is UMYPWOPQQJMUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c14-13-15-10(7-19-8-4-2-1-3-5-8)11(20-13)9(6-16)12(17)18/h1-6,16H,7H2,(H,17,18).
What are the key properties of 2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid?
2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid has a molecular weight of 311.75 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid is sourced from PubChem (CID 67907067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).