2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid

C18H20N2O3S2 — CID 119210927

IUPAC2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C18H20N2O3S2/c1-12-17(25-15(19-12)9-13-5-3-2-4-6-13)18(23)20-7-8-24-11-14(20)10-16(21)22/h2-6,14H,7-11H2,1H3,(H,21,22)
InChIKeyPSTJGCURMFMQLY-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.07
Rot. Bonds5

About 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210927) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210927
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C18H20N2O3S2/c1-12-17(25-15(19-12)9-13-5-3-2-4-6-13)18(23)20-7-8-24-11-14(20)10-16(21)22/h2-6,14H,7-11H2,1H3,(H,21,22)
InChIKeyPSTJGCURMFMQLY-UHFFFAOYSA-N
XLogP3.07
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210951
(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 99639883
2-[4-(2-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103790667
2-[4-[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]thiomorpholin-3-yl]acetic acid
CID 119210977
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559983
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39080600
(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695692
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113263241
2-[4-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 110141282
2-[4-(3-methylquinoxalin-2-yl)thiomorpholin-3-yl]acetic acid
CID 66445102
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-thiomorpholin-4-ylmethanone
CID 56815929

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid (CID 119210927) is 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid is Cc1nc(Cc2ccccc2)sc1C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is PSTJGCURMFMQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-12-17(25-15(19-12)9-13-5-3-2-4-6-13)18(23)20-7-8-24-11-14(20)10-16(21)22/h2-6,14H,7-11H2,1H3,(H,21,22).
What are the key properties of 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 376.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).