(4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H11NO4S — CID 135524305

IUPAC(4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(O)c(C2=N[C@@H](C(=O)O)CS2)c1
InChIInChI=1S/C11H11NO4S/c1-16-6-2-3-9(13)7(4-6)10-12-8(5-17-10)11(14)15/h2-4,8,13H,5H2,1H3,(H,14,15)/t8-/m1/s1
InChIKeyKEZDYQFEDVUUDD-MRVPVSSYSA-N
MW253.28 g/mol
LogP1.35
Rot. Bonds3

About (4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 135524305) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is (4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID135524305
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name(4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(O)c(C2=N[C@@H](C(=O)O)CS2)c1
InChIInChI=1S/C11H11NO4S/c1-16-6-2-3-9(13)7(4-6)10-12-8(5-17-10)11(14)15/h2-4,8,13H,5H2,1H3,(H,14,15)/t8-/m1/s1
InChIKeyKEZDYQFEDVUUDD-MRVPVSSYSA-N
XLogP1.35
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Deferitazole
CID 135565672
4,5-Dihydro-2-(2-hydroxyphenyl)-4-thiazolecarboxylic acid
CID 98430
(4S)-2-(2-Hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135482070
(4S)-2-(3-Hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidine-4-carboxylic acid
CID 135428666
(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135404232
(4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 135409259
(4S)-2-(2-hydroxy-4-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135406890
(4S)-2-(2,5-dihydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 135428664
(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135428672
Methyl 2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxylate
CID 135516640
(4S)-2-(2-hydroxy-3-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 135524861
(4S)-2-(2-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135536653

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 135524305) is (4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is COc1ccc(O)c(C2=N[C@@H](C(=O)O)CS2)c1.
What is the InChIKey of (4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is KEZDYQFEDVUUDD-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-16-6-2-3-9(13)7(4-6)10-12-8(5-17-10)11(14)15/h2-4,8,13H,5H2,1H3,(H,14,15)/t8-/m1/s1.
What are the key properties of (4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-hydroxy-5-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135524305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).