(4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C15H17NO6S — CID 137053601

IUPAC(4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(c2ccc(OCCCC(=O)O)cc2O)=N1
InChIInChI=1S/C15H17NO6S/c1-15(14(20)21)8-23-13(16-15)10-5-4-9(7-11(10)17)22-6-2-3-12(18)19/h4-5,7,17H,2-3,6,8H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyNZDDFVZFKYIWKT-OAHLLOKOSA-N
MW339.37 g/mol
LogP1.97
Rot. Bonds7

About (4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

(4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 137053601) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is (4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID137053601
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name(4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(c2ccc(OCCCC(=O)O)cc2O)=N1
InChIInChI=1S/C15H17NO6S/c1-15(14(20)21)8-23-13(16-15)10-5-4-9(7-11(10)17)22-6-2-3-12(18)19/h4-5,7,17H,2-3,6,8H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyNZDDFVZFKYIWKT-OAHLLOKOSA-N
XLogP1.97
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 137053601) is (4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is C[C@]1(C(=O)O)CSC(c2ccc(OCCCC(=O)O)cc2O)=N1.
What is the InChIKey of (4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is NZDDFVZFKYIWKT-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-15(14(20)21)8-23-13(16-15)10-5-4-9(7-11(10)17)22-6-2-3-12(18)19/h4-5,7,17H,2-3,6,8H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1.
What are the key properties of (4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137053601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).