(3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid

C16H16N2O4S — CID 125153602

IUPAC(3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid
SMILESCc1csc(-c2ccc(C(=O)N3CCOC[C@H]3C(=O)O)cc2)n1
InChIInChI=1S/C16H16N2O4S/c1-10-9-23-14(17-10)11-2-4-12(5-3-11)15(19)18-6-7-22-8-13(18)16(20)21/h2-5,9,13H,6-8H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyVKSXIOFJFRNUTJ-ZDUSSCGKSA-N
MW332.38 g/mol
LogP2.04
Rot. Bonds3

About (3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid

(3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid (PubChem CID 125153602) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid
PubChem CID125153602
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid
SMILESCc1csc(-c2ccc(C(=O)N3CCOC[C@H]3C(=O)O)cc2)n1
InChIInChI=1S/C16H16N2O4S/c1-10-9-23-14(17-10)11-2-4-12(5-3-11)15(19)18-6-7-22-8-13(18)16(20)21/h2-5,9,13H,6-8H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyVKSXIOFJFRNUTJ-ZDUSSCGKSA-N
XLogP2.04
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]piperidine-2-carboxylic acid
CID 122142819
(3S)-4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 125150030
(3S)-4-(pyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 124513224
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216582
4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)morpholine-3-carboxylic acid
CID 119215888
(3R)-4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)morpholine-3-carboxylic acid
CID 125150119
4-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216233
(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513267
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 56800558
(3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 124695823
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
4-[4-(cyclopropylcarbamoyl)benzoyl]morpholine-3-carboxylic acid
CID 120521870

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid (CID 125153602) is (3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid is Cc1csc(-c2ccc(C(=O)N3CCOC[C@H]3C(=O)O)cc2)n1.
What is the InChIKey of (3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid?
The InChIKey is VKSXIOFJFRNUTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-10-9-23-14(17-10)11-2-4-12(5-3-11)15(19)18-6-7-22-8-13(18)16(20)21/h2-5,9,13H,6-8H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid?
(3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125153602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).