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

C17H16N2O5S2 — CID 119210699

IUPAC2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N2O5S2/c20-15(21)6-11-7-25-4-3-19(11)17(22)12-8-26-16(18-12)10-1-2-13-14(5-10)24-9-23-13/h1-2,5,8,11H,3-4,6-7,9H2,(H,20,21)
InChIKeyRAHMROGOHUBWSA-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.57
Rot. Bonds4

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

2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210699) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210699
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N2O5S2/c20-15(21)6-11-7-25-4-3-19(11)17(22)12-8-26-16(18-12)10-1-2-13-14(5-10)24-9-23-13/h1-2,5,8,11H,3-4,6-7,9H2,(H,20,21)
InChIKeyRAHMROGOHUBWSA-UHFFFAOYSA-N
XLogP2.57
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216582
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120570866
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119485198
2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444450
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one
CID 127404795
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354021
2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 122107527
2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210178
(2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568697

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid (CID 119210699) is 2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is RAHMROGOHUBWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c20-15(21)6-11-7-25-4-3-19(11)17(22)12-8-26-16(18-12)10-1-2-13-14(5-10)24-9-23-13/h1-2,5,8,11H,3-4,6-7,9H2,(H,20,21).
What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 392.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).