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

C17H21NO6S — CID 137053603

IUPAC(4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(c2ccc(OCCCCCC(=O)O)cc2O)=N1
InChIInChI=1S/C17H21NO6S/c1-17(16(22)23)10-25-15(18-17)12-7-6-11(9-13(12)19)24-8-4-2-3-5-14(20)21/h6-7,9,19H,2-5,8,10H2,1H3,(H,20,21)(H,22,23)/t17-/m1/s1
InChIKeyOWQWNOJSWWMKMA-QGZVFWFLSA-N
MW367.42 g/mol
LogP2.75
Rot. Bonds9

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

(4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 137053603) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is (4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID137053603
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name(4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(c2ccc(OCCCCCC(=O)O)cc2O)=N1
InChIInChI=1S/C17H21NO6S/c1-17(16(22)23)10-25-15(18-17)12-7-6-11(9-13(12)19)24-8-4-2-3-5-14(20)21/h6-7,9,19H,2-5,8,10H2,1H3,(H,20,21)(H,22,23)/t17-/m1/s1
InChIKeyOWQWNOJSWWMKMA-QGZVFWFLSA-N
XLogP2.75
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.75
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-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 137053603) is (4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is C[C@]1(C(=O)O)CSC(c2ccc(OCCCCCC(=O)O)cc2O)=N1.
What is the InChIKey of (4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is OWQWNOJSWWMKMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-17(16(22)23)10-25-15(18-17)12-7-6-11(9-13(12)19)24-8-4-2-3-5-14(20)21/h6-7,9,19H,2-5,8,10H2,1H3,(H,20,21)(H,22,23)/t17-/m1/s1.
What are the key properties of (4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 367.42 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137053603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).